| 书目名称 | Problem Solving in Computational Molecular Science |
| 副标题 | Molecules in Differe |
| 编辑 | S. Wilson,G. H. F. Diercksen |
| 视频video | |
| 丛书名称 | Nato Science Series C: |
| 图书封面 |  |
| 描述 | For all practical purposes the basic physical equationsgoverning the behaviour of a system at the molecular level can only besolved approximately. The key issue in any reliable and accuratecomputational study in molecular physics and quantum chemistry is theadoption of a suitable model which contains the essential physics andchemistry, is computationally tractable, and preferably amenable tosystematic refinement. The provision of advice on the choice of anappropriate model for a specific problem has so far received scantattention. This issue is becoming acute as `standard‘ softwarepackages are becoming widely available and are being increasinglyheavily used in both the academic and industrial sectors byresearchers who have received no special training in the theoreticalphysics and chemistry that underpins them. .This volume provides researchers whose background may not be in thecomputational molecular sciences with the necessary background to makeintelligent use of the methods available by performing reliablecalculations of appropriate accuracy and making a consideredinterpretation of the data so obtained. |
| 出版日期 | Book 1997 |
| 关键词 | catalysis; chemistry; molecular physics; molecule; quantum chemistry; spectra; spectroscopy; structure |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-94-009-0039-4 |
| isbn_softcover | 978-94-010-6506-1 |
| isbn_ebook | 978-94-009-0039-4Series ISSN 1389-2185 |
| issn_series | 1389-2185 |
| copyright | Kluwer Academic Publishers 1997 |
发表于 2025-3-21 18:34:46
