Main Title |
A guide to molecular mechanics and quantum chemical calculations / |
Author |
Hehre, Warren J.
|
Publisher |
Wavefunction, |
Year Published |
2003 |
OCLC Number |
52962627 |
ISBN |
189066118X; 9781890661182 |
Subjects |
Quantum chemistry--Computer programs ;
Molecular orbitals
|
Internet Access |
|
Holdings |
Library |
Call Number |
Additional Info |
Location |
Last Modified |
Checkout Status |
EKBM |
QD462.6.D38H43 2003 |
|
Research Triangle Park Library/RTP, NC |
08/01/2011 |
ELBM |
QD462.6.D38H43 2003 |
|
AWBERC Library/Cincinnati,OH |
04/03/2024 |
|
Collation |
xiii, 796 pages ; 26 cm + 1 CD-ROM (4 3/4 in.) |
Notes |
Includes bibliographical references and index. |
Contents Notes |
1. Potential energy surfaces -- Section I. Theoretical models -- 2. Quantum chemical models -- 3. Molecular mechanics models -- 4. Graphical models -- Section II. Choosing a model -- 5. Equilibrium geometries -- 6. Reaction energies -- 7. Vibrational frequencies and thermodynamic quantities -- 8. Equilibrium conformations -- 9. Transition-state geometries and activation energies -- 10. Dipole moments -- 11. Overview of performance and cost -- Section III. Doing calculations -- 12. Obtaining and using equilibrium geometries -- 13. Using energies for thermochemical and kinetic comparisons -- 14. Dealing with flexible molecules -- 15. Obtaining and using transition-state geometries -- 16. Obtaining and interpreting atomic charges -- Section IV. Case studies -- 17. Stabilizing "unstable" molecules -- 18. Kinetically-controlled reactions -- 19. Applications of graphical models -- Appendix A. Supplementary data -- Appendix B. Common terms and acronyms. This book is intended to assist in getting started with calculations not only to rationalize experimental observations but also as a powerful prelude to experimental work. |