A Guide to Molecular Mechanics and Quantum Chemical Calculations in pdf
this is the book A Guide to Molecular Mechanics and Quantum Chemical Calculations in pdf written by Warren J. Hehre published by Wavefunction, Inc. in 2003 of professors of science faculties universities .
Information about the book
Language of the book: English language
Book Title: A Guide to Molecular Mechanics and Quantum Chemical Calculations
Scriptwriter: by Warren J. Hehre
Year of printing: by Wavefunction, Inc. in 2003
File Format:PDF
Number of chapters: 19 CHAPTER
Number of chapters: 19 CHAPTER
Number of pages: 816 pages
File Size: 15,00MB
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
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