title: Molecular Quantum Mechanics
author: P. W. Atkins
description: <br>"This is a truly outstanding text. Beautifully done."--Russell Bowers, <em>University of Florida, Gainesville</em>
zlib_text: ii
   
  PER-OLOF ÅSTRAND
  ATOMISTIC MODELS
  CONCEPTS IN 
  COMPUTATIONAL CHEMISTRY
  Download free eBooks at bookboon.com
  
  iii
  Atomistic Models: Concepts in Computational Chemistry
  1st edition
  © 2016 Per-Olof Åstrand & bookboon.com
  ISBN 978-87-403-1416-8
  Download free eBooks at bookboon.com
  
  ATOMISTIC MODELS
  i
  Contents
  i
  ATOMISTIC MODELS
  CONTENTS
  CONTENTS
  1
  Introduction
  1
  1.1
  What is molecular modeling? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
  1
  1.2
  Brief summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
  2
  2
  Molecular quantum mechanics
  5
  2.1
  The Schrödinger equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
  5
  2.2
  The molecular Hamiltonian . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
  6
  2.3
  Some basic properties of the wavefunction . . . . . . . . . . . . . . . . . . . . . .
  8
  2.4
  The Born-Oppenheimer approximation . . . . . . . . . . . . . . . . . . . . . . . .
  9
  2.5
  Atomic orbitals
  . . . . . . . . . . 