Potential energy surfaces and dynamics calculations: for chemical reactions and molecular energy transfer (Record no. 887)
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| fixed length control field | 02211nam a2200217 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250409180234.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 230623b1981|||||||| |||| 00| 0 eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| ISBN | 9781475717372 |
| 041 ## - LANGUAGE CODE | |
| Language code of text/sound track or separate title | English |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 541.28 T78 |
| 100 ## - MAIN ENTRY--AUTHOR NAME | |
| Personal name | Truhlar, Donald G. |
| Relator term | Editor |
| 245 ## - TITLE STATEMENT | |
| Title | Potential energy surfaces and dynamics calculations: for chemical reactions and molecular energy transfer |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication | New York: |
| Name of publisher | Springer Science+ Business Media, |
| Year of publication | 1981. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Number of Pages | xii, 866p.; 22cms. |
| 500 ## - GENERAL NOTE | |
| General note | The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Molecular dynamics |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Excited state chemistry |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Potential energy surfaces |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Physical organic chemistry |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Books |
| Withdrawn status | Lost status | Damaged status | Not for loan | Permanent Location | Current Location | Shelving location | Full call number | Accession Number | Koha item type |
|---|---|---|---|---|---|---|---|---|---|
| Dr. S. R. Ranganathan Library | Dr. S. R. Ranganathan Library | General Stacks | 541.28 T78 | 2859 | Books |