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{
"metadata": {
"name": "",
"signature": "sha256:9bf5bbe9f730183d02f70c65bc17bfc01b5796cd6c1851929b94b0569d87691c"
},
"nbformat": 3,
"nbformat_minor": 0,
"worksheets": [
{
"cells": [
{
"cell_type": "heading",
"level": 1,
"metadata": {},
"source": [
"Chapter 6 - valence electrons in molecules"
]
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 1 - pg 150"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the wave function\n",
"#initialization of variables\n",
"import math\n",
"from math import sqrt\n",
"a2=1/8.\n",
"#calculations\n",
"b2=1-a2\n",
"a1=sqrt(a2)\n",
"b1=sqrt(b2)\n",
"#results\n",
"print '%s %.2f %s %.2f %s' %(\" Wave function is\",a1, \"phi1 +\",b1,\"phi2\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
" Wave function is 0.35 phi1 + 0.94 phi2\n"
]
}
],
"prompt_number": 1
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 3 - pg 156"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the Bond angle\n",
"#initialization of variables\n",
"import math\n",
"sinu=2/math.sqrt(3.)\n",
"cosu=math.sqrt(2/3.)\n",
"#calculations\n",
"tanu=sinu/cosu\n",
"u=math.atan(sinu/cosu) *180/math.pi\n",
"#results\n",
"print '%s %.2f %s' %(\"Bond angle =\",2*u,\"degrees\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Bond angle = 109.47 degrees\n"
]
}
],
"prompt_number": 2
},
{
"cell_type": "heading",
"level": 1,
"metadata": {},
"source": [
"Example 4 - pg 156"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the Pauling strength\n",
"#initialization of variables\n",
"import math\n",
"cosu=1/math.sqrt(3.)\n",
"sinu=math.sqrt(2./3)\n",
"#calculations\n",
"f=1/2. + math.sqrt(3.) /2. *cosu + math.sqrt(3./2) *sinu\n",
"#results\n",
"print ' %s %d' %(\"Pauling strength = \",f)\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
" Pauling strength = 2\n"
]
}
],
"prompt_number": 3
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 5 - pg 157"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the Wave function\n",
"#initialization of variables\n",
"import math\n",
"alpha=60.*math.pi/180.\n",
"#calculations\n",
"cosa=math.cos(alpha)\n",
"sina=math.sin(alpha)\n",
"#results\n",
"print '%s %.2f %s %.2f %s' %(\"Wave function =\",cosa,\"s +\",sina,\"pz\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Wave function = 0.50 s + 0.87 pz\n"
]
}
],
"prompt_number": 4
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 9 - pg 169"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the Bond energy\n",
"#initialization of variables\n",
"DHH=103. #kcal/mol\n",
"#calculations\n",
"DHHp=0.5*(DHH)\n",
"#results\n",
"print '%s %.1f %s' %(\"Bond energy =\",DHHp,\"kcal/mol\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Bond energy = 51.5 kcal/mol\n"
]
}
],
"prompt_number": 5
},
{
"cell_type": "heading",
"level": 2,
"metadata": {},
"source": [
"Example 10 - pg 174"
]
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"#calculate the Exchange energy\n",
"#initialization of variables\n",
"DHH=42 #kcal/mol\n",
"#calculations\n",
"DHHp=0.5*(DHH)\n",
"#results\n",
"print '%s %.1f %s' %(\"Exchange energy =\",DHHp,\"kcal/mol\")\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"output_type": "stream",
"stream": "stdout",
"text": [
"Exchange energy = 21.0 kcal/mol\n"
]
}
],
"prompt_number": 6
}
],
"metadata": {}
}
]
}
|
