Top page (correct Bohr model including helium).
Back to molecular bond page.
Back to molecular bond appendix.
If you copy and paste the program source code below into a text editor, you can easily compile and run this.
(This class file name is met, so save this text editor as "met.java", and compile it.)
Here we use the new unit of 1 MM = 1 × 10-14 meter.
This JAVA program can be compiled in almost all browsers, I think.
In some version of JAVA, some notes such as "-Xlint : unchecked ---" may appear on the screen, after you compile it.
But you can run it as it is, neglecting those messages.
About the detailed methods, see this page.
import java.awt.*;
import java.awt.event.*;
import javax.swing.*;
import java.util.Scanner;
public class met extends JPanel // methane average waves
{
public static void main(String arg[])
{
JFrame frame = new JFrame("CH4 (methane-new)"); // set frame
J2DPanel j2dpanel = new J2DPanel();
frame.getContentPane().add(j2dpanel); frame.setSize(1180,700);
frame.setVisible(true); frame.setBackground(Color.black);
frame.setDefaultCloseOperation(JFrame.EXIT_ON_CLOSE);
}
}
class J2DPanel extends JPanel implements ActionListener
{
double pai=3.141592653589793; // pi=3.14
double epsi=8.85418781787346e-12; // permittivity
double h=6.62606896e-34; // Planck constant
double elc=1.60217653e-19; // electron charge
double me=9.1093826e-31; // electron mass
double suh=5292.0*5292.0*1000.0; // Bohr radius^2 x 1000
int labe=0; // distinguish label
double nudis=10900.0; // C-H nuclear distance
JTextField elp[][]=new JTextField[8][11]; // text of electron 0-7
JTextField elpp[][]=new JTextField[8][11]; // text after electron
JTextField mmpho[][]=new JTextField[2][2]; // text nucleus H0 H2
JTextField impho=new JTextField(7); // text total V (eV)
JTextField imphoo=new JTextField(7); // text after total V
// text average de Broglie waves
JTextField averwa0=new JTextField(7); // electron 0 average wave
JTextField averwa4=new JTextField(7); // electron 4 average wave
JButton b1=new JButton("C-H (MM)");
String ope[]={"8500","9000","9500","10000","10900","11400","12000","13000"};
JComboBox coom=new JComboBox(ope);
double rtw=Math.sqrt(2); double rth=Math.sqrt(3);
double rsi=Math.sqrt(6); double rfi=Math.sqrt(5);
double den=4.22; // den = central charge of carbon
double hpr[][]=new double[8][11]; // each electron's parameter
double hpr3[][]=new double[8][11]; // ele0-3's symmetric position
double hprr[][]=new double[8][11]; // after electron parameter
double hens = 6415.0; double henr =(hens*2.0)/rsi;
double heno=(henr*rsi)/6.0; double hent=henr/rth; double henf=2.0*hent;
// te1 = each electron initial coordinate wrt. each close nucleus
double te1[][]={{hens, 0.0, 0.0}, {-heno, 0.0, henf},
{-heno, -henr, -hent}, {-heno, henr, -hent},
{0.0, 0.0, 4000.0}, {-1885.0, -3464.0, -666.0},
{-1885.0, 2309.0, -2666.0}, {3771.0, 1154.0, -666.0}};
// te2= vector perpendicular to each C-H line
// te2 length = 10000
double te2[][]={{0.0, 0.0, -10000.0}, {4714.0, 8660.3, 1666.7}, {4714.0,-5773.5,6666.7}, {-9428.1,-2886.8,1666.7}};
double hen3=10900.0; double henrr=(hen3*2.0)/rsi;
double hen1=(henrr*rsi)/6.0; double hen2=henrr/rth; double hen4=2.0*hen2;
// nux[][x,y,z,charge] = each nucleus information
// nux[1-4][x,y,z] = eahc hydrogen nuclei and C-H vector
double nux[][]={{0, 0, 0, den}, {hen3, 0, 0, 1}, {-hen1, 0, hen4, 1}, {-hen1, -henrr, -hen2, 1},{-hen1, henrr, -hen2,1}};
double te3[][]=new double[8][4]; // te3 = perpendicular to C-H line and te2
public J2DPanel()
{
setBackground(Color.black);
JPanel p=new JPanel();
p.setLayout(new GridLayout(19,12));
int aaa=0;
double tx,ty,tz,tkk;
for (int el=0; el <=3; el++) {
tx = te2[el][1]*nux[el+1][2]-te2[el][2]*nux[el+1][1];
ty = te2[el][2]*nux[el+1][0]-te2[el][0]*nux[el+1][2];
tz = te2[el][0]*nux[el+1][1]-te2[el][1]*nux[el+1][0];
tkk = Math.sqrt(tx*tx+ty*ty+tz*tz);
te3[el][0] = (tx*10000.0)/tkk;
te3[el][1] = (ty*10000.0)/tkk;
te3[el][2] = (tz*10000.0)/tkk;
}
for (int el=0; el <=7; el++) {
for (int pos=0; pos <=2; pos++) { // hpr[][0-2]=each electron's coordinate
elp[el][pos]=new JTextField(7);
elpp[el][pos]=new JTextField(7);
if (el==0 && pos==0) {elp[el][pos].addActionListener(this); }
if (el==4 && pos==0) {elp[el][pos].addActionListener(this);}
if (el==4 && pos==2) {elp[el][pos].addActionListener(this);}
hpr[el][pos]=0.0; hprr[el][pos]=0.0; hpr3[el][pos]=0.0;
}}
for (int el=0; el <=7; el++) {
for (int pos=3; pos <=10; pos++) { // hpr[][3-10]=electron's other parameters
elp[el][pos]=new JTextField(7); elpp[el][pos]=new JTextField(7);
hpr[el][pos]=0.0; hprr[el][pos]=0.0; hpr3[el][pos]=0.0;
}}
for (int el=0; el <=1; el++) { // mmpho[0-1][]=H0 and H1 nuc's parameters
for (int pos=0; pos <=1; pos++) {
mmpho[el][pos]=new JTextField(7);
}}
// layout
String sihy[]={"eNo ", "+X(MM)", "+Y(MM)", "+Z(MM)", "nuc(MM)",
"V(eV)", "tForce", "cforce ", "rforce", "Waves", " -- ", " -- "};
for (int el=0; el <=11; el++) {
p.add(new Label(sihy[el]));
}
for (int el=0; el <=7; el++) {
if (el != 0 && el !=4 ) {
p.add(new Label(" "+el+" "));}
if (el==0) {p.add(new Label("ele 0"));}
if (el==4) {p.add(new Label("ele 4"));}
for (int pos=0; pos <=10; pos++) {
p.add(elp[el][pos]);
}}
p.add(new Label("H0 nuc ")); p.add(mmpho[0][0]);
p.add(new Label("H0 after ")); p.add(mmpho[0][1]);
p.add(new Label("total V ")); p.add(impho);
p.add(new Label(" -- ")); p.add(new Label(" -- "));
p.add(new Label("0-avewave ")); p.add(averwa0);
p.add(new Label(" -- ")); p.add(new Label(" -- "));
p.add(new Label("H1 nuc ")); p.add(mmpho[1][0]);
p.add(new Label("H1 after ")); p.add(mmpho[1][1]);
p.add(new Label("tV after")); p.add(imphoo);
p.add(new Label(" -- ")); p.add(new Label(" -- "));
p.add(new Label("4-avewave ")); p.add(averwa4);
p.add(new Label(" -- ")); p.add(new Label(" -- "));
for (int el=0; el <=6; el++) {
if (el != 0 && el !=4 ) {
p.add(new Label("af "+el+" "));}
if (el==0) {p.add(new Label("afel 0"));}
if (el==4) {p.add(new Label("afel 4"));}
for (int pos=0; pos <=10; pos++) {
p.add(elpp[el][pos]);
}}
p.add(new Label("af 7 "));
for (int pos=0; pos <=8; pos++) {
p.add(elpp[7][pos]);
}
p.add(b1); p.add(coom);
coom.setSelectedItem("10900"); b1.addActionListener(this);
add(p,"South");
double xx,yy,zz;
for (int el=0; el <=7; el++) {
// elp[el][3] = distance between each electron and close nucleus
double nnuc=Math.sqrt(te1[el][0]*te1[el][0]+te1[el][1]*te1[el][1]+te1[el][2]*te1[el][2]);
aaa=(int)(nnuc);
elp[el][3].setText("nuc "+Integer.toString(aaa));
for (int jou=0; jou <=2; jou++) {
hpr[el][jou]=te1[el][jou];
if (el > 3) { hpr[el][jou]=te1[el][jou] + nux[el-3][jou];}
// hpr[el][0-2] = absolute coordinate of each electron
xx = te1[el][jou];
// elp[el][0-2] = relative coordinate of each electron
elp[el][jou].setText(Integer.toString((int)xx));
}}
} // public J2DPanel() end
public void actionPerformed(ActionEvent e) {
String ss;
labe=0;
if (e.getSource() == b1) {labe=4;} // C-H button click
if (labe == 4) {
ss=(String)coom.getSelectedItem();
if (ss=="8500") {hen3=8500; } if (ss=="9000") {hen3=9000; }
if (ss=="10000") {hen3=10000;} if (ss=="9500") {hen3=9500; }
if (ss=="10900") {hen3=10900; } if (ss=="11400") {hen3=11400;}
if (ss=="12000") {hen3=12000; } if (ss=="13000") {hen3=13000;}
henr=(hen3*2.0)/rsi; nudis=hen3; // hen3 = new CH distance
hen1=(henr*rsi)/6.0; hen2=henr/rth; hen4=2*hen2;
// noxx[][0-2]= new nuclear coordinate
double noxx[][]={{0.0,0.0,0.0}, {hen3, 0.0, 0.0}, {-hen1,0.0, hen4},
{-hen1, -henr, -hen2},{-hen1, henr, -hen2}};
for (int ett=0; ett <=4; ett++) {
for (int sws=0; sws <=2; sws++) {
nux[ett][sws]=noxx[ett][sws];
}}
} // if ( labe == 4 ) end
repaint();
}
public void update(Graphics g)
{
paint(g);
}
public void paintComponent(Graphics g)
{
double kro,krr,krk,kwr,kww,kro2,krr2,krk2,kwr2,kww2,
pot,pota,potb,potc,potd,gx,gy,gz,ggx,ggy,ggz,ttav,toav;
int ex,ey,ez,xk,yk,zk; String ww,pxw,pyw;
double rhp[][]= {{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}};
double rpp[][]= {{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},
{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0},{0,0,0,0,0,0,0}}; // after tra
double mmp[][]={{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0}};
double mpp[][]={{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0},{0,0,0,0,0,0,0,0,0,0,0}};
double teqq[][]={{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0}};
double teqqq[][]={{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0},{0,0,0,0,0}};
kro2=0.0 ; krr2=0.0; krk2=0.0; kwr2=0.0; kww2=0.0;
elp[0][1].setText(Integer.toString(0));
elp[0][2].setText(Integer.toString(0));
elp[4][1].setText(Integer.toString(0));
// get electron 0, 4 coordinates from textbox
ww=elp[0][0].getText(); hpr[0][0]=Double.parseDouble(ww);
ww=elp[0][1].getText(); hpr[0][1]=Double.parseDouble(ww);
ww=elp[0][2].getText(); hpr[0][2]=Double.parseDouble(ww);
ww= elp[4][0].getText(); gx=Double.parseDouble(ww); hpr[4][0]=gx+nux[1][0];
ww= elp[4][2].getText(); gz=Double.parseDouble(ww);
hpr[4][2] =gz + nux[1][2];
// set electron 1-3 coordinate based on electron 0
for (int yp=1; yp <=3; yp++) {
for (int kj=0; kj <=2; kj++) {
hpr[yp][kj] = (nux[yp+1][kj] * hpr[0][0])/nudis - (te2[yp][kj]*hpr[0][2])/10000.0 - (te3[yp][kj]*hpr[0][1])/10000.0;
elp[yp][kj].setText(Integer.toString((int)hpr[yp][kj]));
}}
// set electron 5-7 coordinates based on electron 4
for (int yp=5; yp <=7; yp++) {
for (int kj=0; kj <=2; kj++) {
hpr[yp][kj] = (nux[yp-3][kj] * gx)/nudis - (te2[yp-4][kj]*gz)/10000.0;
elp[yp][kj].setText(Integer.toString((int)hpr[yp][kj]));
hpr[yp][kj] = hpr[yp][kj] + nux[yp-3][kj];
}}
// hpr3[][0-2] = symmetric position of electron 0-3 wrt. C nucleus
for (int yp=0; yp <=3; yp++) {
for (int kj=0; kj <=2; kj++) {
hpr3[yp][kj] = -hpr[yp][kj];
}}
toav=0.0; ggy=0.0; // toav=total potential energy (eV)
double ppot;
for (int yp=0; yp <=7; yp++) { // interaction between electrons 0-7
for (int kj=0; kj <=7; kj++) {
if (yp < kj ) { // kro=distance (MM) between electrons
kro=Math.sqrt((hpr[yp][0]-hpr[kj][0])*(hpr[yp][0]-hpr[kj][0])+
(hpr[yp][1]-hpr[kj][1])*(hpr[yp][1]-hpr[kj][1])+
(hpr[yp][2]-hpr[kj][2])*(hpr[yp][2]-hpr[kj][2]));
if (kro==0) {kro=5000.0;} // ppot = each potential energy (eV)
ppot=(elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
if (yp < 4 && kj < 4 ) { // teqq[el 0-3][3] = only carbon atom V
teqq[yp][3]=teqq[yp][3]+ppot/2.0;
teqq[kj][3]=teqq[kj][3]+ppot/2.0;
}
// kro2 = distance between symmetric ele0-3 and ele4-7
if ( yp < 4 && kj > 3 ) {
kro2 = Math.sqrt((hpr3[yp][0]-hpr[kj][0])*(hpr3[yp][0]-hpr[kj][0])+
(hpr3[yp][1]-hpr[kj][1])*(hpr3[yp][1]-hpr[kj][1])+
(hpr3[yp][2]-hpr[kj][2])*(hpr3[yp][2]-hpr[kj][2]));
ppot=ppot*0.5;
potd =(elc*elc*6.241509e18*0.5)/(4*pai*epsi*kro2*1.0e-14);
ppot = ppot + potd;
}
// rhp[el][3] = each electron potential energy
rhp[yp][3]=rhp[yp][3]+ppot/2.0; rhp[kj][3]=rhp[kj][3]+ppot/2.0;
toav=toav+ppot;
for (int jou=0; jou <=2; jou++) {
//ggx = force between each electron
ggx=(suh*(hpr[yp][jou]-hpr[kj][jou]))/(kro*kro*kro); ggz=ggx;
if ( yp < 4 && kj > 3 ) {
ggy=(suh*(hpr3[yp][jou]-hpr[kj][jou]))/(kro2*kro2*kro2);
ggx=ggx*0.5;
ggx = ggx + (0.5 * ggy);
}
// rhp[][0-2]=force component acting on each electron
rhp[yp][jou]=rhp[yp][jou]+ggz; rhp[kj][jou]=rhp[kj][jou]-ggx;
}
}}}
// interaction between electron and each nucleus
for (int yp=0; yp <=7; yp++) {
for (int rv=0; rv <=4; rv++) {
kro=Math.sqrt((hpr[yp][0]-nux[rv][0])*(hpr[yp][0]-nux[rv][0])+
(hpr[yp][1]-nux[rv][1])*(hpr[yp][1]-nux[rv][1])+
(hpr[yp][2]-nux[rv][2])*(hpr[yp][2]-nux[rv][2]));
if (kro == 0) {kro=5000.0;}
// ppot = potential energy between nuc and ele
ppot=-(nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
// teqq[][3] = V only in carbon atom
if (rv==0 && yp < 4 ) { teqq[yp][3]=teqq[yp][3]+ppot; }
if ( yp < 4 ) {
kro2 = Math.sqrt((hpr3[yp][0]-nux[rv][0])*(hpr3[yp][0]-nux[rv][0])+
(hpr3[yp][1]-nux[rv][1])*(hpr3[yp][1]-nux[rv][1])+
(hpr3[yp][2]-nux[rv][2])*(hpr3[yp][2]-nux[rv][2]));
potd=-(0.5*nux[rv][3]*elc*elc*6.241509e18)/(4*pai*epsi*kro2*1.0e-14);
ppot=(ppot*0.5)+potd;
}
toav = toav + ppot; rhp[yp][3] = rhp[yp][3] + ppot;
if ( yp < 4 ) {
if ( rv > 0 ) {
rhp[yp][6] = rhp[yp][6] + ppot;
}}
// rhp[el][6] = V (eV) between each electron and other nuclei
if ( yp > 3 ) {
zk = yp -3;
if ( rv != zk ) { rhp[yp][6] = rhp[yp][6] + ppot;}
}
for (int jou=0; jou <=2; jou++) { // force component
ggx=(suh*nux[rv][3]*(hpr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
ggz=ggx;
if ( yp < 4 ) {
ggy=(0.5*suh*nux[rv][3]*(hpr3[yp][jou]-nux[rv][jou]))/(kro2*kro2*kro2);
ggx=(0.5*ggx) + ggy;
}
rhp[yp][jou] = rhp[yp][jou] - ggz;
mmp[rv][jou] = mmp[rv][jou] + ggx;
} // mmp[nuc][0-2] = force component acting on each nucleus
}} // interaction ele-nuc end
// interactions among nuclei
pota = 0.0; // pota = potential V among nuclei
for (int yp=0; yp <=4; yp++) {
for (int kj=0; kj <=4; kj++) {
if (yp < kj ) {
kro = Math.sqrt((nux[yp][0]-nux[kj][0])*(nux[yp][0]-nux[kj][0]) + (nux[yp][1]-nux[kj][1])*(nux[yp][1]-nux[kj][1]) + (nux[yp][2]-nux[kj][2])*(nux[yp][2]-nux[kj][2]) );
if (kro == 0) {kro=5000.0;}
ppot = (nux[yp][3]*nux[kj][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
toav=toav+ppot; pota=pota+ppot;
for (int jou=0; jou <=2; jou++) {
ggx=(suh*nux[yp][3]*nux[kj][3]*(nux[yp][jou]-nux[kj][jou]))/(kro*kro*kro);
mmp[yp][jou] = mmp[yp][jou] + ggx; mmp[kj][jou] = mmp[kj][jou] - ggx;
mmp[yp][jou+3] = mmp[yp][jou+3] + ggx; mmp[kj][jou+3] = mmp[kj][jou+3] - ggx;
// mmp[nuc][3-5] = force component only among nuclei
}
}}}
// show total V to two decimal places
ex=(int)(toav*100.0); ggx=ex/100.0;
impho.setText("tV "+Double.toString(ggx));
gz = 0.0;
for (int yp=0; yp <=7; yp++) {
gz = gz + rhp[yp][6];
}
// distribute V only among nuclei to each electron based on rhp[el][6]
for (int yp=0; yp <=7; yp++) {
rhp[yp][3] = rhp[yp][3] + (pota * rhp[yp][6])/gz;
}
// show electron 0-3 data
for (int yp=0; yp <=3; yp++) {
ex=(int)(rhp[yp][3]*100.0); ggx=ex/100.0;
elp[yp][4].setText("V "+Double.toString(ggx)); //show electron 0-3 's V
kro = Math.sqrt(hpr[yp][0]*hpr[yp][0]+hpr[yp][1]*hpr[yp][1]+hpr[yp][2]*hpr[yp][2]);
if (kro == 0) {kro=5000.0;}
ex=(int)(kro);
// show distance betwee C nucleus and ele 0-3
elp[yp][3].setText("nuc "+Integer.toString(ex));
// inner product of rhp(= force) and nux (= CH line )
rhp[yp][4] = -(nux[yp+1][0]*rhp[yp][0] +nux[yp+1][1]*rhp[yp][1] + nux[yp+1][2]*rhp[yp][2])/nudis;
rhp[yp][5] = 0.0;
// cf = force acting on ele 0-3 toward C nucleus
ex=(int)(rhp[yp][4]);
elp[yp][5].setText("tF "+Integer.toString(ex));
elp[yp][6].setText("cf "+Integer.toString(ex));
elp[yp][7].setText("rf "+Integer.toString(0));
}
// show electron 4-7 data
for (int yp=4; yp <=7; yp++) {
ex=(int)(rhp[yp][3]*100.0); ggx=ex/100.0;
elp[yp][4].setText("V "+Double.toString(ggx)); //show electron 4-7 's V
kro=Math.sqrt((hpr[yp][0]-nux[yp-3][0])*(hpr[yp][0]-nux[yp-3][0])+
(hpr[yp][1]-nux[yp-3][1])*(hpr[yp][1]-nux[yp-3][1])+
(hpr[yp][2]-nux[yp-3][2])*(hpr[yp][2]-nux[yp-3][2]));
if (kro == 0) {kro=5000.0;}
ex=(int)(kro);
elp[yp][3].setText("nuc "+Integer.toString(ex));
// rhp[ele 4-7][4] = force acting on ele 4-7 toward C nuc
rhp[yp][4] = -(nux[yp-3][0]*rhp[yp][0] +nux[yp-3][1]*rhp[yp][1] + nux[yp-3][2]*rhp[yp][2])/nudis;
// rhp[ele 4-7][5] = force acting on ele 4-7 toward C-H line
rhp[yp][5] = (te2[yp-4][0]*rhp[yp][0] +te2[yp-4][1]*rhp[yp][1] + te2[yp-4][2]*rhp[yp][2])/10000.0;
if ( hpr[4][2] < 0 ) {
rhp[yp][5] = -(te2[yp-4][0]*rhp[yp][0] +te2[yp-4][1]*rhp[yp][1] + te2[yp-4][2]*rhp[yp][2])/10000.0;
}
// gx = total force acting on each electron
gx=Math.sqrt(rhp[yp][0]*rhp[yp][0]+rhp[yp][1]*rhp[yp][1]+rhp[yp][2]*rhp[yp][2]);
ex=(int)(gx);
elp[yp][5].setText("tF "+Integer.toString(ex)); // total force on ele4-7
ex=(int)(rhp[yp][4]);
if (yp ==4 ) { // show cf force
elp[yp][6].setText("cf "+Integer.toString(ex)+" *");}
else { elp[yp][6].setText("cf "+Integer.toString(ex)); }
ex=(int)(rhp[yp][5]);
elp[yp][7].setText("rf "+Integer.toString(ex)); // r-force ele 4-7
}
// show electron 4-7 de Broglie waves
for (int yp=4; yp <=7; yp++) {
// gz = total force acting on each electron
gz = Math.sqrt(rhp[yp][0]*rhp[yp][0]+rhp[yp][1]*rhp[yp][1]+rhp[yp][2]*rhp[yp][2]);
gy=(gz*elc*elc)/(4*pai*epsi*suh*1.0e-28); // change gz to force (N)
gx=Math.sqrt((-1.0*rhp[yp][3]*1.602177e-19)/me); // gx=velocity (m/s)
// Virial 2T = - V
ggx=(me*gx*gx)/gy; // ggx="temporary" rotation radius
// ggy=de Broglie's waves included in one orbit
ggy=(2*pai*ggx*me*gx)/h;
hpr[yp][3]=ggy; // hpr[][3] = waves
ex=(int)(ggy*1000); ggy=ex/1000.0;
// show de Broglie wave number
elp[yp][8].setText("wn "+Double.toString(ggy));
}
// electron 0-3 de Broglie wave
kro=Math.sqrt(hpr[0][0]*hpr[0][0]+hpr[0][1]*hpr[0][1]+hpr[0][2]*hpr[0][2]); double ra=(kro*2)/rsi;
gy=(elc*elc)/(4.0*pai*epsi*ra*ra*1.0e-28) *(-rsi/4.0+(2.0*den)/3.0);
// gy = force (N) acting on each electron (tetradedron)
for (int yp=0; yp <=3; yp++) {
gx=Math.sqrt((-1.0*teqq[yp][3]*1.602177e-19)/me); // gx=velocity (m/s)
ggx=(me*gx*gx)/gy;
ggy=(2*pai*ggx*me*gx)/h; // de Broglie waves in one orbit
hpr[yp][3]=ggy;
ex=(int)(ggy*1000); ggy=ex/1000.0;
elp[yp][8].setText("wn "+Double.toString(ggy));
}
// show force acting on H0 H1 nuclei toward C
for (int rv=1; rv <=2; rv++) {
gx = -(nux[rv][0]*mmp[rv][0] +nux[rv][1]*mmp[rv][1] + nux[rv][2]*mmp[rv][2])/nudis;
ex=(int)(gx);
mmpho[rv-1][0].setText("CF "+Integer.toString(ex));
}
// upper table ends
// vvh[0-4][0-2] = vector toward ( perpendicular to ) each CH line
double vvh[][]=new double[4][6];
for (int yp=4; yp <=7; yp++) {
// inner product hpr and nux (CH line)
kro=(hpr[yp][0]*nux[yp-3][0]+hpr[yp][1]*nux[yp-3][1]+hpr[yp][2]*nux[yp-3][2])/nudis;
for (int kj=0; kj <=2; kj++) {
vvh[yp-4][kj] = (nux[yp-3][kj]*kro)/nudis;
vvh[yp-4][kj] = vvh[yp-4][kj] - hpr[yp][kj];
}
krr = Math.sqrt( vvh[yp-4][0]*vvh[yp-4][0]+vvh[yp-4][1]*vvh[yp-4][1]+ vvh[yp-4][2]*vvh[yp-4][2] );
// gx = vector toward C nuclues wrt force component
gx = rhp[yp][4] * krr / rhp[yp][5];
for (int kj=0; kj <=2; kj++) {
vvh[yp-4][kj+3] = -(nux[yp-3][kj] * gx)/nudis;
}}
// another electron coordinate after transformation
for (int yp=0; yp <=3; yp++) {
for (int jou=0; jou <=2; jou++) {
hprr[yp][jou] = hpr[yp][jou];
} }
// hprr[4-7][0-2] = electron 4-7 coordinate after moving following force
for (int yp=4; yp <=7; yp++) {
for (int kj=0; kj <=2; kj++) {
hprr[yp][kj] = hpr[yp][kj] + vvh[yp-4][kj+3] * 2.0 ;
}}
hprr[4][1] = 0.0;
for (int yp=0; yp <=3; yp++) { // set elpp[0-3][0-2] = after ele0-3
for (int kj=0; kj <=2; kj++) {
elpp[yp][kj].setText(Integer.toString((int)hprr[yp][kj]));
}}
for (int yp=4; yp <=7; yp++) { // set elpp[4-7][0-2] = after ele 4-7
for (int kj=0; kj <=2; kj++) {
gx = hprr[yp][kj] - nux[yp-3][kj];
elpp[yp][kj].setText(Integer.toString((int)gx));
}}
toav=0.0; // toav= total V after moving
for (int yp=0; yp <=7; yp++) { // interaction between after ele 0-7
for (int kj=0; kj <=7; kj++) {
if (yp < kj ) { // kro=distance between electrons
kro=Math.sqrt((hprr[yp][0]-hprr[kj][0])*(hprr[yp][0]-hprr[kj][0])+
(hprr[yp][1]-hprr[kj][1])*(hprr[yp][1]-hprr[kj][1])+
(hprr[yp][2]-hprr[kj][2])*(hprr[yp][2]-hprr[kj][2]));
if (kro==0) {kro=5000.0;} // ppot = each potential energy (eV)
ppot=(elc*elc*6.241509e18)/(4*pai*epsi*kro*1.0e-14);
if ( yp < 4 && kj < 4) {
teqqq[yp][3]=teqqq[yp][3]+ppot/2.0;
teqqq[kj][3]=teqqq[kj][3]+ppot/2.0;
} // teqqq[0-3][3] = V only in carbon atom
// between (symmetric) electron0-3 and 4-7
if ( yp < 4 && kj > 3 ) {
kro2=Math.sqrt((hpr3[yp][0]-hprr[kj][0])*(hpr3[yp][0]-hprr[kj][0])+
(hpr3[yp][1]-hprr[kj][1])*(hpr3[yp][1]-hprr[kj][1])+
(hpr3[yp][2]-hprr[kj][2])*(hpr3[yp][2]-hprr[kj][2]));
potd = (0.5*elc*elc*6.241509e18)/(4*pai*epsi*kro2*1.0e-14);
ppot = (ppot*0.5) + potd;
}
// rpp[0-7][3] = each V of electron after moving
rpp[yp][3]=rpp[yp][3]+ppot/2.0; rpp[kj][3]=rpp[kj][3]+ppot/2.0;
toav=toav+ppot;
// force component between electrons
for (int jou=0; jou <=2; jou++) {
ggx=(suh*(hprr[yp][jou]-hprr[kj][jou]))/(kro*kro*kro); ggz=ggx;
if ( yp < 4 && kj > 3 ) {
ggy = (0.5*suh*(hpr3[yp][jou]-hprr[kj][jou]))/(kro2*kro2*kro2);
ggx = (ggx*0.5)+ggy ;
}
rpp[yp][jou]=rpp[yp][jou]+ggz; rpp[kj][jou]=rpp[kj][jou]-ggx;
}
}}}
// interaction between after ele and each nucleus
for (int yp=0; yp <=7; yp++) {
for (int rv=0; rv <=4; rv++) {
kro=Math.sqrt((hprr[yp][0]-nux[rv][0])*(hprr[yp][0]-nux[rv][0])+
(hprr[yp][1]-nux[rv][1])*(hprr[yp][1]-nux[rv][1])+
(hprr[yp][2]-nux[rv][2])*(hprr[yp][2]-nux[rv][2]));
if (kro == 0) {kro=5000.0;}
ppot=-(nux[rv][3]*elc*elc*6.241509e18)/(4.0*pai*epsi*kro*1.0e-14);
// teqqq[0-3][3] = V only in carbon
if (rv==0 && yp < 4 ) { teqqq[yp][3]=teqqq[yp][3]+ppot; }
if ( yp < 4 ) {
kro2=Math.sqrt((hpr3[yp][0]-nux[rv][0])*(hpr3[yp][0]-nux[rv][0])+
(hpr3[yp][1]-nux[rv][1])*(hpr3[yp][1]-nux[rv][1])+
(hpr3[yp][2]-nux[rv][2])*(hpr3[yp][2]-nux[rv][2]));
potd = -(0.5*nux[rv][3]*elc*elc*6.241509e18)/(4*pai*epsi*kro2*1.0e-14);
ppot = (0.5*ppot) + potd;
}
toav = toav + ppot; rpp[yp][3] = rpp[yp][3] + ppot;
// rpp[el][6]= V between each electron and other nuclei
if ( yp < 4 ) {
if ( rv > 0 ) {
rpp[yp][6] = rpp[yp][6] + ppot;
}}
if ( yp > 3 ) {
zk = yp -3;
if ( rv != zk ) { rpp[yp][6] = rpp[yp][6] + ppot;}
}
// force component between electron and nuclei
for (int jou=0; jou <=2; jou++) {
ggx=(suh*nux[rv][3]*(hprr[yp][jou]-nux[rv][jou]))/(kro*kro*kro);
ggz=ggx;
if ( yp < 4 ) {
ggy = (0.5* suh*nux[rv][3]*(hpr3[yp][jou]-nux[rv][jou]))/(kro2*kro2*kro2);
ggx = (0.5*ggx) + ggy;
}
rpp[yp][jou] = rpp[yp][jou] - ggz; mpp[rv][jou] = mpp[rv][jou] + ggx;
}
}}
toav = toav + pota;
for (int rv=0; rv <=4; rv++) {
for (int jou=0; jou <=2; jou++) {
mpp[rv][jou]=mpp[rv][jou]+mmp[rv][jou+3];
}}
// distribute nucler V to electron based on rhp[][6]
gz = 0.0;
for (int yp=0; yp <=7; yp++) {
gz = gz + rpp[yp][6];
}
for (int yp=0; yp <=7; yp++) {
rpp[yp][3] = rpp[yp][3] + (pota * rpp[yp][6])/gz;
}
ex=(int)(toav*100.0); ggx=ex/100.0;
imphoo.setText("tV "+Double.toString(ggx)); // show after tV
// show after elec 0-3 data
for (int yp=0; yp <=3; yp++) {
ex=(int)(rpp[yp][3]*100.0); ggx=ex/100.0;
elpp[yp][4].setText("V "+Double.toString(ggx)); //show after ele 0-3 's V
kro = Math.sqrt(hprr[yp][0]*hprr[yp][0]+hprr[yp][1]*hprr[yp][1]+hprr[yp][2]*hprr[yp][2]);
if (kro == 0) {kro=5000.0;}
ex=(int)(kro);
elpp[yp][3].setText("nuc "+Integer.toString(ex));
rpp[yp][4] = -(nux[yp+1][0]*rpp[yp][0] +nux[yp+1][1]*rpp[yp][1] + nux[yp+1][2]*rpp[yp][2])/nudis;
rpp[yp][5] = 0.0; // cf = force acting on ele toward C nucleus
ex=(int)(rpp[yp][4]);
elpp[yp][5].setText("tF "+Integer.toString(ex));
elpp[yp][6].setText("cf "+Integer.toString(ex));
elpp[yp][7].setText("rf "+Integer.toString(0));
}
// show after ele 4-7 data
for (int yp=4; yp <=7; yp++) {
ex=(int)(rpp[yp][3]*100.0); ggx=ex/100.0;
elpp[yp][4].setText("V "+Double.toString(ggx)); //show after ele 4-7 's V
kro=Math.sqrt((hprr[yp][0]-nux[yp-3][0])*(hprr[yp][0]-nux[yp-3][0])+
(hprr[yp][1]-nux[yp-3][1])*(hprr[yp][1]-nux[yp-3][1])+
(hprr[yp][2]-nux[yp-3][2])*(hprr[yp][2]-nux[yp-3][2]));
if (kro == 0) {kro=5000.0;}
ex=(int)(kro);
elpp[yp][3].setText("nuc "+Integer.toString(ex));
rpp[yp][4] = -(nux[yp-3][0]*rpp[yp][0] +nux[yp-3][1]*rpp[yp][1] + nux[yp-3][2]*rpp[yp][2])/nudis;
rpp[yp][5] = (te2[yp-4][0]*rpp[yp][0] +te2[yp-4][1]*rpp[yp][1] + te2[yp-4][2]*rpp[yp][2])/10000.0;
if ( hprr[4][2] < 0 ) {
rpp[yp][5] = -(te2[yp-4][0]*rpp[yp][0] +te2[yp-4][1]*rpp[yp][1] + te2[yp-4][2]*rpp[yp][2])/10000.0;
}
gx=Math.sqrt(rpp[yp][4]*rpp[yp][4]+rpp[yp][5]*rpp[yp][5]);
ex=(int)(gx);
elpp[yp][5].setText("tF "+Integer.toString(ex)); // total force
ex=(int)(rpp[yp][4]);
if (yp ==4 ) { // show cf force
elpp[yp][6].setText("cf "+Integer.toString(ex)+" *");}
else { elpp[yp][6].setText("cf "+Integer.toString(ex)); }
ex=(int)(rpp[yp][5]);
elpp[yp][7].setText("rf "+Integer.toString(ex));
}
// show after ele 4-7 de Broglie waves
for (int yp=4; yp <=7; yp++) {
gz = Math.sqrt(rpp[yp][0]*rpp[yp][0]+rpp[yp][1]*rpp[yp][1]+rpp[yp][2]*rpp[yp][2]);
gy=(gz*elc*elc)/(4*pai*epsi*suh*1.0e-28); // gy=force (N)
gx=Math.sqrt((-1.0*rpp[yp][3]*1.602177e-19)/me); // gx=velocity (m/s)
ggx=(me*gx*gx)/gy; // ggx="temporary" radius
ggy=(2*pai*ggx*me*gx)/h; // ggy=de Broglie's waves in one orbit
hprr[yp][3]=ggy; // hpr[][3] = waves
ex=(int)(ggy*1000); ggy=ex/1000.0;
elpp[yp][8].setText("wn "+Double.toString(ggy));
}
// ele 0-3 de Broglie wave
kro=Math.sqrt(hpr[0][0]*hpr[0][0]+hpr[0][1]*hpr[0][1]+hpr[0][2]*hpr[0][2]); ra=(kro*2.0)/rsi;
gy=(elc*elc)/(4.0*pai*epsi*ra*ra*1.0e-28) *(-rsi/4.0+(2.0*den)/3.0);
// gy= force toward C acting on each ele0-4 (= tetrahedron)
for (int yp=0; yp <=3; yp++) {
gx=Math.sqrt((-1.0*teqqq[yp][3]*1.602177e-19)/me); // gx=velocity (m/s)
ggx=(me*gx*gx)/gy;
ggy=(2*pai*ggx*me*gx)/h;
hprr[yp][3]=ggy;
ex=(int)(ggy*1000); ggy=ex/1000.0;
elpp[yp][8].setText("wn "+Double.toString(ggy));
}
// show force acting on H0 H1 nuclei toward C
for (int rv=1; rv <=2; rv++) {
gx = -(nux[rv][0]*mpp[rv][0] +nux[rv][1]*mpp[rv][1] + nux[rv][2]*mpp[rv][2])/nudis;
ex=(int)(gx);
mmpho[rv-1][1].setText("aCF "+Integer.toString(ex));
}
// show average de Broglie waves before and after moving
gx = (hpr[0][3]+hprr[0][3])/2.0;
ex=(int)(gx*1000); gx=ex/1000.0;
averwa0.setText("wn "+Double.toString(gx));
gx = (hpr[4][3]+hprr[4][3])/2.0;
ex=(int)(gx*1000); gx=ex/1000.0;
averwa4.setText("wn "+Double.toString(gx));
}
}