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{
"metadata": {
"name": "",
"signature": "sha256:628a3355094b4b8d081efb2e248a73ea4bad0a7cd7bbbadfae2b2aceebecc70b"
},
"nbformat": 3,
"nbformat_minor": 0,
"worksheets": [
{
"cells": [
{
"cell_type": "heading",
"level": 1,
"metadata": {},
"source": [
"Chapter 1 - Molecular distances"
]
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 1 - pg 5"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the Angle required\n",
"#Initialization of variables\n",
"import math\n",
"l=0.71 *10**-8 #cm\n",
"n=200. #lines/cm\n",
"v=0.00145 #radian\n",
"#calculations\n",
"d=1/n\n",
"phi2=2*l/d +v**2\n",
"phi=math.sqrt(phi2)\n",
"#results\n",
"print '%s %.2e %s' %('Angle required =',phi,'radian')\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Angle required = 2.22e-03 radian\n"
]
}
],
"prompt_number": 1
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 2 - pg 6"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the Interplanar distance\n",
"#Initialization of variables\n",
"import math\n",
"angle=37.25 #degrees\n",
"l=1.539 #A\n",
"n=1. #order\n",
"#calculations\n",
"d=n*l/(2*math.sin(angle/180.*math.pi))\n",
"#results\n",
"print '%s %.3f %s' %(\"Interplanar distance =\",d,\"A\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Interplanar distance = 1.271 A\n"
]
}
],
"prompt_number": 2
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 5 - pg 9"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the ratio of radii\n",
"#Initialization of variables\n",
"import math\n",
"r1=math.sqrt(3.)\n",
"r2=1\n",
"#calculations\n",
"ratio=r1-r2\n",
"#results\n",
"print '%s %.3f' %('Ratio of radii =',ratio)\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Ratio of radii = 0.732\n"
]
}
],
"prompt_number": 3
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 6 - pg 10"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the Avagadro number\n",
"#Initialization of variables\n",
"d=2.64 #g/cc\n",
"l=4.016*10**-8 #cm\n",
"n=4\n",
"M=25.94 #g/mol\n",
"#calculations\n",
"m=d*l**3 /n\n",
"N0=M/m\n",
"#results\n",
"print '%s %.3e %s' %(\"Avagadro number =\",N0,\" molecule/mol\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Avagadro number = 6.068e+23 molecule/mol\n"
]
}
],
"prompt_number": 4
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 10 - pg 15"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the angle required\n",
"#Initialization of variables\n",
"import math\n",
"import numpy\n",
"A=numpy.array([-1, -1, -1 ])\n",
"B=numpy.array([1, 1, -1])\n",
"#calculations\n",
"Ad=math.sqrt(1+1+1)\n",
"Bd=math.sqrt(1+1+1)\n",
"dot=numpy.dot(A,B) /(Ad*Bd) \n",
"theta=math.acos(dot) *180./math.pi\n",
"#results\n",
"print '%s %.2f %s' %(\"Angle =\",theta,\" degrees\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Angle = 109.47 degrees\n"
]
}
],
"prompt_number": 5
}
],
"metadata": {}
}
]
}
|
