From c7fe425ef3c5e8804f2f5de3d8fffedf5e2f1131 Mon Sep 17 00:00:00 2001
From: hardythe1
Date: Tue, 7 Apr 2015 15:58:05 +0530
Subject: added books

---
 Physical_Chemsitry/Chapter6.ipynb | 232 ++++++++++++++++++++++++++++++++++++++
 1 file changed, 232 insertions(+)
 create mode 100755 Physical_Chemsitry/Chapter6.ipynb

(limited to 'Physical_Chemsitry/Chapter6.ipynb')

diff --git a/Physical_Chemsitry/Chapter6.ipynb b/Physical_Chemsitry/Chapter6.ipynb
new file mode 100755
index 00000000..b154f805
--- /dev/null
+++ b/Physical_Chemsitry/Chapter6.ipynb
@@ -0,0 +1,232 @@
+{
+ "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": {}
+  }
+ ]
+}
\ No newline at end of file
-- 
cgit