From 435840cef00c596d9e608f9eb2d96f522ea8505a Mon Sep 17 00:00:00 2001 From: hardythe1 Date: Tue, 5 May 2015 14:21:39 +0530 Subject: add books --- Physical_Chemistry/Chapter_8.ipynb | 440 +++++++++++++++++++++++++++++++++++++ 1 file changed, 440 insertions(+) create mode 100755 Physical_Chemistry/Chapter_8.ipynb (limited to 'Physical_Chemistry/Chapter_8.ipynb') diff --git a/Physical_Chemistry/Chapter_8.ipynb b/Physical_Chemistry/Chapter_8.ipynb new file mode 100755 index 00000000..c1054064 --- /dev/null +++ b/Physical_Chemistry/Chapter_8.ipynb @@ -0,0 +1,440 @@ +{ + "metadata": { + "name": "", + "signature": "sha256:e7ff5ec8c26bca61ce95f7f9a6bfe9182508039293520fdb892a47c60afd9608" + }, + "nbformat": 3, + "nbformat_minor": 0, + "worksheets": [ + { + "cells": [ + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Chapter 8 - Quantum chemistry" + ] + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 1 - pg 460" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the Wavelength\n", + "#initialisation of variables\n", + "v= 299.8 #V\n", + "e= 4.802*10**-10 #ev\n", + "h= 6.624*10**-27 #ergs sec\n", + "c= 3*10**10 #cm/sec\n", + "#CALCULATIONS\n", + "E= e/v\n", + "l= h*c*10**8/(2*E)\n", + "#RESULTS\n", + "print '%s %.1f %s' % (' Wavelength =',l,'A')\n", + "print 'The answers are a bit different due to rounding off error in textbook'" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " Wavelength = 6203.3 A\n", + "The answers are a bit different due to rounding off error in textbook\n" + ] + } + ], + "prompt_number": 1 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 2 - pg 462" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the value of numerical coefficient\n", + "#initialisation of variables\n", + "u= 109677.583 #cm**-1\n", + "#RESULTS\n", + "print '%s %.1f %s' % (' value of numerical coefficient =',u,' cm')\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " value of numerical coefficient = 109677.6 cm\n" + ] + } + ], + "prompt_number": 2 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 3 - pg 464" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the wavelength in both cases\n", + "#initialisation of variables\n", + "import math\n", + "h= 6.6234*10**-27 #ergs sec\n", + "m= 2.59 #gms\n", + "v= 3.35*10**4 #cm sec **-1\n", + "e= 4.8*10**-10 #ev\n", + "V= 40000. #volts\n", + "M= 300. #gms\n", + "L= 1836. #A\n", + "N= 6*10**23 #molecules\n", + "#CALCULATIONS\n", + "p= m*v\n", + "l= h/p\n", + "E= V*e/M\n", + "P= math.sqrt(2*E*(1/(L*N)))\n", + "L1= h*10**8/P\n", + "#RESULTS\n", + "print '%s %.2e %s' % (' wavelength =',l,'cm')\n", + "print '%s %.4f %s' % (' \\n wavelength =',L1,'A')" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " wavelength = 7.63e-32 cm\n", + " \n", + " wavelength = 0.0614 A\n" + ] + } + ], + "prompt_number": 3 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 4 - pg 471" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the lifetime of this excited state\n", + "#initialisation of variables\n", + "import math\n", + "h= 6.624*10**-27 #ergs sec\n", + "c= 3*10**10 #cm/sec\n", + "u= 5 #cm**-1\n", + "#CALCULATIONS \n", + "T= h/(h*2*math.pi*c*u)\n", + "#RESULTS\n", + "print '%s %.1e %s' % (' lifetime of this excited state =',T,'sec')\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " lifetime of this excited state = 1.1e-12 sec\n" + ] + } + ], + "prompt_number": 4 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 5 - pg 471" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the lifetime\n", + "#initialisation of variables\n", + "import math\n", + "V= 2.5*10**4 #m/sec\n", + "m= 30 #gms\n", + "s= 10*10**-16 #cm**2\n", + "N= 6.023*10**23 #molecules\n", + "T= 300 #K\n", + "k= 8.3*10**7\n", + "#CALCULATIONS\n", + "t= math.sqrt((m/(math.pi*k*T)))*(V/(4*s*N))\n", + "#RESULTS\n", + "print '%s %.1e %s' % (' lifetime =',t,' sec')\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " lifetime = 2.0e-10 sec\n" + ] + } + ], + "prompt_number": 5 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 7 - pg 494" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the internuclear distances\n", + "#initialisation of variables\n", + "import math\n", + "h= 6.6238*10**-27 #ergssec\n", + "N= 6.0254*10**23 #molecules\n", + "c= 2.9979*10**10\n", + "Be= 60.809\n", + "mh= 1.00812 #gms\n", + "#CALCULATIONS\n", + "u= mh/2.\n", + "Re= math.sqrt(h*N/(c*8*math.pi**2*Be*u))\n", + "#RESULTS\n", + "print '%s %.4e %s' % (' internuclear distances =',Re,'cm ')\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " internuclear distances = 7.4168e-09 cm \n" + ] + } + ], + "prompt_number": 6 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 8 - pg 497" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the Resonance energy\n", + "#initialisation of variables\n", + "H= 19.8 #kcal\n", + "H1= -0.8 #kcal\n", + "H2= -29.4 #kcal\n", + "#CALCULATIONS\n", + "H3= -85.8\n", + "H4= -49.2\n", + "H5= -H3+H4\n", + "#RESULTS\n", + "print '%s %.1f %s' % (' Resonance energy =',H5,'cal')\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " Resonance energy = 36.6 cal\n" + ] + } + ], + "prompt_number": 7 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 9 - pg 500" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the no of bonds\n", + "#initialisation of variables\n", + "import math\n", + "R= 1.69 #A\n", + "l= 1.49 #A\n", + "r= 0.706\n", + "#CALCULATIONS\n", + "n= 10**((R-l)/r)\n", + "#RESULTS\n", + "print '%s %.2f' % (' no of bonds = ',n)\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " no of bonds = 1.92\n" + ] + } + ], + "prompt_number": 8 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 10 - pg 504" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the lattice energy\n", + "#initialisation of variables\n", + "N= 6.*10**23 #molecules\n", + "R= 2.82 #A\n", + "e= 4.8*10**-10 #ev\n", + "n= 9.\n", + "z= 1.748\n", + "#CALCULATIONS\n", + "U= (N*z*e**2*(1-(1/n)))*182.2/(R*10**-8*7.63*10**12)\n", + "#RESULTS\n", + "print '%s %.1f %s' % (' lattice energy =',U,'kcal mole**-1')\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " lattice energy = 181.9 kcal mole**-1\n" + ] + } + ], + "prompt_number": 9 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 11 - pg 507" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the least energy required for transfer\n", + "#initialisation of variables\n", + "import math\n", + "k= 13\n", + "e= 4.8*10**-10 #ev\n", + "h= 6.624*10**-27 #ergs sec\n", + "N= 6.023*10**23 #molecules\n", + "l= 1836 #A\n", + "#CALCULATIONS\n", + "I= e**4*0.080/(l*N*1.28*10**-13*2*k**2*(h/(2*math.pi))**2)\n", + "#RESULTS\n", + "print '%s %.2f %s' % (' least energy required for transfer=',I,' ev')\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " least energy required for transfer= 0.08 ev\n" + ] + } + ], + "prompt_number": 10 + }, + { + "cell_type": "heading", + "level": 2, + "metadata": {}, + "source": [ + "Example 12 - pg 509" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "#calculate the difference between potentials\n", + "#initialisation of variables\n", + "i= 54.4 #ev\n", + "i1= 24.6 #ev\n", + "k= 2.5 \n", + "#CALCULATIONS\n", + "I= i/(4*k**2)\n", + "I1= i1/(4*k**2)\n", + "d= I-I1\n", + "#RESULTS\n", + "print '%s %.1f %s' % (' difference between first and second potential=',d,'ev')\n" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + " difference between first and second potential= 1.2 ev\n" + ] + } + ], + "prompt_number": 11 + } + ], + "metadata": {} + } + ] +} \ No newline at end of file -- cgit