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-{
- "metadata": {
- "name": "Chapter9"
- },
- "nbformat": 3,
- "nbformat_minor": 0,
- "worksheets": [
- {
- "cells": [
- {
- "cell_type": "heading",
- "level": 1,
- "metadata": {},
- "source": [
- "Chapter 9:Molecular Structure"
- ]
- },
- {
- "cell_type": "heading",
- "level": 2,
- "metadata": {},
- "source": [
- "Example 9.1 Page 270"
- ]
- },
- {
- "cell_type": "code",
- "collapsed": false,
- "input": [
- "#initiation of variable\n",
- "E=-2.7;\n",
- "K=9.0*(10**9)*((1.6*(10**-19))**2)/(0.106*10**-9);# taking all the values in meters. 1/(4*pi*e0)= 9*10^9 F/m\n",
- "\n",
- "#calculation\n",
- "q=((K-E*10**-9)/(4*K))*10**-9; #balancing by multiplying 10^-9 on numerator. to eV.vm terms\n",
- "\n",
- "#result\n",
- "print\"Charge on the sphere required is\",round(q,4),\" times the charge of electron.\";"
- ],
- "language": "python",
- "metadata": {},
- "outputs": [
- {
- "output_type": "stream",
- "stream": "stdout",
- "text": [
- "Charge on the sphere required is 0.3105 times the charge of electron.\n"
- ]
- }
- ],
- "prompt_number": 3
- },
- {
- "cell_type": "heading",
- "level": 2,
- "metadata": {},
- "source": [
- "Example 9.2 Page 273"
- ]
- },
- {
- "cell_type": "code",
- "collapsed": false,
- "input": [
- "#initiation of variable\n",
- "K=1.44; Req=0.236; # K=e^2/(4*pi*e0)=1.44 eV.nm\n",
- "\n",
- "#calculation\n",
- "Uc=-K/(Req); #coulomb energy\n",
- "\n",
- "#result\n",
- "print\"The coulomb energy at an equilibrium separation distance in eV is\",round(Uc,3);\n",
- "\n",
- "E=-4.26; delE=1.53; #various standards values of NaCl\n",
- "Ur=E-Uc-delE; \n",
- "\n",
- "#result\n",
- "print\"The pauli''s repulsion energy in eV is\",round(Ur,3);\n",
- "\n",
- "#partb\n",
- "Req=0.1; #pauli repulsion energy\n",
- "Uc=-K/(Req);\n",
- "E=4; delE=1.53;\n",
- "Ur=E-Uc-delE;\n",
- "\n",
- "#result\n",
- "print\"The pauli''s repulsion energy in eV is\",round(Ur,3);\n"
- ],
- "language": "python",
- "metadata": {},
- "outputs": [
- {
- "output_type": "stream",
- "stream": "stdout",
- "text": [
- "The coulomb energy at an equilirium separation distance in eV is -6.102\n",
- "The pauli''s repulsion energy in eV is 0.312\n",
- "The pauli''s repulsion energy in eV is 16.87\n"
- ]
- }
- ],
- "prompt_number": 4
- },
- {
- "cell_type": "heading",
- "level": 2,
- "metadata": {},
- "source": [
- "Example 9.3 Page 276"
- ]
- },
- {
- "cell_type": "code",
- "collapsed": false,
- "input": [
- "#initiation of variable\n",
- "from math import pi, sqrt\n",
- "delE=0.50; delR=0.017*10**-9; #delE= E-Emin; delR=R-Rmin;\n",
- "k=2*(delE)/(delR**2);c=3*10**8; #force constant\n",
- "m=(1.008)*(931.5*10**6)*0.5; #mass of molecular hydrogen\n",
- "v= sqrt(k*c**2/m)/(2*pi); #vibrational frequency\n",
- "h=4.14*(10**-15);\n",
- "\n",
- "#calculation\n",
- "E=h*v;\n",
- "\n",
- "#result\n",
- "print\"The value of corresponding photon energy in eV is\",round(E,3);\n"
- ],
- "language": "python",
- "metadata": {},
- "outputs": [
- {
- "output_type": "stream",
- "stream": "stdout",
- "text": [
- "The value of corresponding photon energy in eV is 0.537\n"
- ]
- }
- ],
- "prompt_number": 6
- },
- {
- "cell_type": "heading",
- "level": 2,
- "metadata": {},
- "source": [
- "Example 9.4 Page 280"
- ]
- },
- {
- "cell_type": "code",
- "collapsed": false,
- "input": [
- "#initiation of variable\n",
- "from math import pi, sqrt\n",
- "hc=1240.0; #in eV.nm\n",
- "m=0.5*1.008*931.5*10**6; #mass of hydrogen atom\n",
- "Req=0.074; #equivalent radius\n",
- "\n",
- "#calculation\n",
- "a=((hc)**2)/(4*(pi**2)*m*(Req**2)); #reduced mass of hydrogen atom\n",
- "for L in range(1,4):\n",
- " delE= L*a; \n",
- " print\"The value of energy in eV is\",round(delE,4); \n",
- " w=(hc)/delE;\n",
- " print\"The respective wavelength in um is\",round(w*10**-3,3); \n"
- ],
- "language": "python",
- "metadata": {},
- "outputs": [
- {
- "output_type": "stream",
- "stream": "stdout",
- "text": [
- "The value of energy in eV is 0.0151\n",
- "The respective wavelength in um is 81.849\n",
- "The value of energy in eV is 0.0303\n",
- "The respective wavelength in um is 40.925\n",
- "The value of energy in eV is 0.0454\n",
- "The respective wavelength in um is 27.283\n"
- ]
- }
- ],
- "prompt_number": 9
- },
- {
- "cell_type": "heading",
- "level": 2,
- "metadata": {},
- "source": [
- "Example 9.5 Page 283"
- ]
- },
- {
- "cell_type": "code",
- "collapsed": false,
- "input": [
- "#initiation of variable\n",
- "from math import pi\n",
- "delv=6.2*(10**11); #change in frequency\n",
- "h=1.05*(10**-34); #value of h in J.sec\n",
- "\n",
- "#calculation\n",
- "I= h/(2*pi*delv); #rotational inertia\n",
- "I1=I/(1.684604*10**-45); #to change units\n",
- "\n",
- "#result\n",
- "print\"The value of rotational inertia in kg m2 is %.1e\" %I;\n",
- "print\"which in terms of amu in u.nm2 is\",round(I1,3);"
- ],
- "language": "python",
- "metadata": {},
- "outputs": [
- {
- "output_type": "stream",
- "stream": "stdout",
- "text": [
- "The value of rotational inertia in kg m2 is 2.69536597172e-47\n",
- "which in terms of amu in u.nm2 is 0.016\n"
- ]
- }
- ],
- "prompt_number": 16
- },
- {
- "cell_type": "heading",
- "level": 2,
- "metadata": {},
- "source": [
- "Example 9.6 Page 286"
- ]
- },
- {
- "cell_type": "code",
- "collapsed": false,
- "input": [
- "#initiation of variable\n",
- "from math import pi\n",
- "delE=0.358;hc=4.14*10**-15; #hc in eV.nm and delE=1.44eV(given values)\n",
- "\n",
- "#calculation\n",
- "f=(delE)/hc; #frequency \n",
- "\n",
- "#result\n",
- "print\"The frequency of the radiation is \",f;\n",
- "\n",
- "\n",
- "m=0.98; #mass in terms of u\n",
- "k=4*pi**2*m*f**2; #value of k in eV/m^2\n",
- "\n",
- "#result\n",
- "print\"The force constant is\",k; \n",
- "\n",
- "#partb\n",
- "hc=1240.0; m=0.98*1.008*931.5*10**6; Req=0.127; #various constants in terms of \n",
- "s=((hc)**2)/(4*(pi**2)*m*(Req**2)); # expected spacing \n",
- "\n",
- "#result\n",
- "print\"The spacing was found out to be\",round(s,3),\"which is very close to the graphical value of 0.0026 eV.\""
- ],
- "language": "python",
- "metadata": {},
- "outputs": [
- {
- "output_type": "stream",
- "stream": "stdout",
- "text": [
- "The frequency of the radiation is 8.64734299517e+13\n",
- "The force constant is 2.89301831756e+29\n",
- "The spacing was found out to be 0.003 which is very close to the graphical value of 0.0026 eV.\n"
- ]
- }
- ],
- "prompt_number": 19
- }
- ],
- "metadata": {}
- }
- ]
-} \ No newline at end of file