Chapter 1: Molecular Mechanics... 9

Chapter 2: The Hydrogen Molecule-ion and Potential Energy Surfaces... 25

Chapter 3: The Hydrogen Molecule... 36

Chapter 4: The Electon Density... 48

Chapter 5: Self Consistent Fields... 56

Chapter 6: Hückel Theory... 67

Chapter 7: Differencial Overlap Models... 78

Chapter 8: Atomic Orbiral Choice... 97

Chapter 9: An Ab Initio Package - GAUSSIAN92... 111

Chapter 10: Electorn Correlation... 134

Chapter 11: The Xa Model... 152

Chapter 12: Potential Energy Surfaces... 167

Chapter 13: Primary Properties... 192

Chapter 14: Induced Properties... 210

Chapter 15: Half a Dozen Applications...228

Alan Hinchliffe

In the first age of Molecular Modelling, we used plastic atoms, green tubing, polystyrene balls and mechanical springs. Then came the professional quantum chemists, with their teletypes, punched cards, FORTRAN programs and impenetrable layers of computer printout. This was the second age. Finally, small boxes with monochrome screens appeared on our desks. Several manufacturers realized that the graphical user interface was the way forward, and with this idea came the third age of molecular modelling. The application of mathematical models to molecules has now reached maturity. Scientists as divers as astrophysicists, biologists, chemists, materials scientists and zoologists now reach for their PC, Mac or laptop to model molecular phenomena of unbeliev able complexity. Highly ionized atomic species in plasmas, zeolites structures, polymer conformational analysis, the activity of pharmaceutical molecules and protein docking are all fair game. Modelling Molecular Structures is: · your guidebook through the myriad applications for molecular modelling · the ONLY introductory text you will need for molecular modelling · indispensable as a teaching and learning tool · extensively referenced, highly illustrated and extremely easy to read A disc containing problems, solutions and BASIC programmes is available directly from the publisher.

R$ 55,80

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