| 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. |
| Place Published |
Irvine, CA |
| PUB Date Free Form |
2003 |
| BIB Level |
m |
| Medium |
unmediated |
| Content |
text |
| Carrier |
volume |
| Cataloging Source |
OCLC/T |
| Merged OCLC records |
970962526; 974447834; 987016533; 1013260403; 1035260328; 1044228240; 1045457884; 1049070625; 1056287039; 1060834573; 1075556247; 1076771974; 1100901536; 1127714289; 1129968194; 1152849376; 1229822383; 1276685473; 1294659460; 1296813958; 1373843212; 1382843175; 1401875983; 1418906884; 1426870039 |
| OCLC Time Stamp |
20240327213018 |
| Language |
eng |
| Origin |
OCLC |
| Type |
CAT |
| OCLC Rec Leader |
03893cam 2200505 a 45010 |
