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A Guide to Molecular Mechanics and Quantum Chemical Calculations

 


A Guide to Molecular Mechanics and Quantum Chemical Calculations is written by Warren J. Hehre and published by Wavefunction, Inc. in 2003 is a PDF book for free download.

A Guide to Molecular Mechanics and Quantum Chemical Calculations outlines the basis of molecular mechanics models as well as semi-empirical and Hartree-Fock molecular orbital, density functional and MP2 quantum chemical models, and assesses the performance and the practicality of each with regard to the calculation of equilibrium and transition-state geometries, equilibrium conformations, reaction and activation energies, and atomic charges and dipole moments. Strengths and weaknesses of the individual methods are detailed, and practical “strategies” for combining methods to effectively solve real problems are proposed. A series of applications illustrate these strategies as well as the use of graphical models to elucidate molecular properties and chemical reactivities.

A Guide to Molecular Mechanics and Quantum Chemical Calculations is intended to assist chemists in getting started with calculations not only to rationalize experimental observations but also as a powerful prelude to experimental work.

Contents:

Potential energy surfaces
Quantum chemical models
Molecular mechanics models
Graphical models
Equilibrium geometries
Reaction energies
Vibrational frequencies and thermodynamic quantities
Equilibrium conformations
Transition-state geometries and activation energies
Dipole moments
Overview of performance and cost
Obtaining and using equilibrium geometries
Using energies for thermochemical and kinetic comparisons
Dealing with flexible molecules
Obtaining and using transition-state geometries
Obtaining and interpreting atomic charges
Stabilizing unstable molecules
Kinetically controlled reactions
Application of graphical models

About the book:

Publisher ‏ : ‎ Wavefunction (January 1, 2003)

Language ‏ : ‎ English

Hardcover ‏ : ‎ 816 pages

Item Weight ‏ : ‎ 3.7 pounds

File : PDF, 15Mb

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