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+{
+ "metadata": {
+ "name": "",
+ "signature": "sha256:643ece1a205940084a51dab36a68239a7d1fd6078e2786fc61d4036267e5fc54"
+ },
+ "nbformat": 3,
+ "nbformat_minor": 0,
+ "worksheets": [
+ {
+ "cells": [
+ {
+ "cell_type": "heading",
+ "level": 1,
+ "metadata": {},
+ "source": [
+ "Chapter 6 : Calculation of energy and heat capcity"
+ ]
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 6.1 Page No : 105"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "import math \n",
+ "m = 5.313*10**-23 \t\t\t#g\n",
+ "k = 1.38*10**-16 \n",
+ "T = 298 \t\t\t#K\n",
+ "R = 82.06 \t\t\t#ml-atm /mol K\n",
+ "h = 6.624*10**-27 \t\t\t#J /mol\n",
+ "\n",
+ "# Calculations\n",
+ "Qt = (2*math.pi*m*k*T)**1.5*R*T/h**3\n",
+ "\n",
+ "# Results\n",
+ "print 'Qt = %.2e '%(Qt)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Qt = 4.28e+30 \n"
+ ]
+ }
+ ],
+ "prompt_number": 1
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 6.2 Page No : 107"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "import math \n",
+ "Qe = 4.029\n",
+ "Qe1 = -37.02\n",
+ "Qe2 = 4.695*10**4\n",
+ "T = 300 \t\t\t#K\n",
+ "R = 1.98 \t\t\t#cal /mol K\n",
+ "Qe3 = 4.158\n",
+ "Qe4 = -200.8\n",
+ "Qe5 = 2.546*10**5\n",
+ "T1 = 500 \t\t\t#K\n",
+ "\n",
+ "# Calculations\n",
+ "Ce = R*((Qe2/Qe)-(Qe1/Qe)**2)/T**2\n",
+ "Ce1 = R*((Qe5/Qe3)-(Qe4/Qe3)**2)/T1**2\n",
+ "\n",
+ "# Results\n",
+ "print 'electronic contribution = %.3f cal deg**-1.g.atom**-1'%(Ce)\n",
+ "print ' electronic contribution = %.3f cal deg**-1.g.atom**-1'%(Ce1)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "electronic contribution = 0.255 cal deg**-1.g.atom**-1\n",
+ " electronic contribution = 0.466 cal deg**-1.g.atom**-1\n"
+ ]
+ }
+ ],
+ "prompt_number": 2
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 6.3 Page No : 111"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "import math \n",
+ "I = 0.459*10**-40 \t\t\t#g cm**2\n",
+ "k = 1.38*10**-16\n",
+ "T = 300 \t\t\t#K\n",
+ "h = 6.624*10**-27 \t\t\t#J/mol\n",
+ "I1 = 245*10**-40 \t\t\t# g cm**2\n",
+ "\n",
+ "# Calculations\n",
+ "Qr = I*k*T*8*math.pi**2*0.5/h**2\n",
+ "Qr1 = I1*k*T*8*math.pi**2/h**2\n",
+ "\n",
+ "# Results\n",
+ "print 'Rotational Partition = %.2f '%(Qr)\n",
+ "print ' Rotational Partition = %.f '%(Qr1)\n",
+ "\n",
+ "# note : rounding off error. please check."
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Rotational Partition = 1.71 \n",
+ " Rotational Partition = 1825 \n"
+ ]
+ }
+ ],
+ "prompt_number": 5
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 6.4 Page No : 114"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "import math \n",
+ "h = 1.439\n",
+ "T = 300. \t\t\t#K\n",
+ "w = 4405. \t\t\t#cm**-1\n",
+ "w1 = 565. \t\t\t#cm**-1\n",
+ "\n",
+ "# Calculations\n",
+ "Qv1 = (1-math.e**(-h*w/T))**-1\n",
+ "Qv2 = (1-math.e**(-h*w1/T))**-1\n",
+ "\n",
+ "# Results\n",
+ "print 'Vibrational Partition = %.3f '%(Qv1)\n",
+ "print ' Vibrational Partition = %.3f '%(Qv2)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Vibrational Partition = 1.000 \n",
+ " Vibrational Partition = 1.071 \n"
+ ]
+ }
+ ],
+ "prompt_number": 4
+ },
+ {
+ "cell_type": "heading",
+ "level": 3,
+ "metadata": {},
+ "source": [
+ "Example 6.5 Page No : 116"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "h = 1.439\n",
+ "T = 300 \t\t\t#K\n",
+ "w = 565 \t\t\t#cm**-1\n",
+ "R = 1.98 \t\t\t#cal /mol K\n",
+ "n = 0.56\n",
+ "\n",
+ "# Calculations\n",
+ "Qr = h*w/T\n",
+ "Cv = n*R\n",
+ "\n",
+ "# Results\n",
+ "print 'Vibrational Partition = %.2f '%(Qr)\n",
+ "print ' Cv = %.2f cal deg**-1 mole**-1'%(Cv)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Vibrational Partition = 2.71 \n",
+ " Cv = 1.11 cal deg**-1 mole**-1\n"
+ ]
+ }
+ ],
+ "prompt_number": 5
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 6.6 Page No : 118"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "R = 1.986 \t\t\t#cal deg**-1 mole**-1\n",
+ "cv1 = 0.392 \t\t\t#cal deg**-1 mole**-1\n",
+ "cv2 = 0.004 \t\t\t#cal deg**-1 mole**-1\n",
+ "cv3 = 0.003 \t\t\t#cal deg**-1 mole**-1\n",
+ "cv4 = 1.265 \t\t\t#cal deg**-1 mole**-1\n",
+ "cv5 = 0.247 \t\t\t#cal deg**-1 mole**-1\n",
+ "cv6 = 0.225 \t\t\t#cal deg**-1 mole**-1\n",
+ "\n",
+ "# Calculations\n",
+ "Cv = 3*R+cv1+cv2+cv3\n",
+ "Cv1 = 3*R+cv4+cv5+cv6\n",
+ "\n",
+ "# Results\n",
+ "print 'Total heat capacity = %.2f cal deg**-1 mole**-1'%(Cv)\n",
+ "print ' Total heat capacity = %.2f cal deg**-1 mole**-1'%(Cv1)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Total heat capacity = 6.36 cal deg**-1 mole**-1\n",
+ " Total heat capacity = 7.69 cal deg**-1 mole**-1\n"
+ ]
+ }
+ ],
+ "prompt_number": 6
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 6.7 Page No : 123"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "R = 1.98 \t\t\t#cal/mol K\n",
+ "\n",
+ "# Calculations\n",
+ "Cv = 2.856*R\n",
+ "\n",
+ "# Results\n",
+ "print 'Cv = %.2f cal deg**-1 g.atom**-1'%(Cv)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Cv = 5.65 cal deg**-1 g.atom**-1\n"
+ ]
+ }
+ ],
+ "prompt_number": 7
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 6.8 Page No : 124"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "R = 1.98 \t\t\t#cal/mol K\n",
+ "n = 3\n",
+ "\n",
+ "# Calculations\n",
+ "Cv = n*R*0.8673\n",
+ "\n",
+ "# Results\n",
+ "print 'Cv = %.2f cal deg**-1 g.atom**-1'%(Cv)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Cv = 5.15 cal deg**-1 g.atom**-1\n"
+ ]
+ }
+ ],
+ "prompt_number": 8
+ },
+ {
+ "cell_type": "heading",
+ "level": 2,
+ "metadata": {},
+ "source": [
+ "Example 6.9 Page No : 125"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [
+ "\n",
+ "# Variables\n",
+ "R = 1.98 \t\t\t#cal/mol K\n",
+ "n = 3\n",
+ "\n",
+ "# Calculations\n",
+ "Cv = n*R*0.904\n",
+ "\n",
+ "# Results\n",
+ "print 'Cv = %.2f cal deg**-1.g.atom**-1'%(Cv)\n"
+ ],
+ "language": "python",
+ "metadata": {},
+ "outputs": [
+ {
+ "output_type": "stream",
+ "stream": "stdout",
+ "text": [
+ "Cv = 5.37 cal deg**-1.g.atom**-1\n"
+ ]
+ }
+ ],
+ "prompt_number": 9
+ },
+ {
+ "cell_type": "code",
+ "collapsed": false,
+ "input": [],
+ "language": "python",
+ "metadata": {},
+ "outputs": []
+ }
+ ],
+ "metadata": {}
+ }
+ ]
+} \ No newline at end of file
generated by cgit (git 2.34.1) at 2025-01-09 01:48:43 +0000