| 书目名称 | Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules | | 副标题 | The State of the Art | | 编辑 | Rodney J. Bartlett | | 视频video | | | 图书封面 |  | | 描述 | At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not a | | 出版日期 | Conference proceedings 1985 | | 关键词 | chemical reaction; metals; quantum chemistry; spectroscopy; structure | | 版次 | 1 | | doi | https://doi.org/10.1007/978-94-009-5474-8 | | isbn_softcover | 978-94-010-8917-3 | | isbn_ebook | 978-94-009-5474-8 | | copyright | D. Reidel Publishing Company, Dordrecht, Holland 1985 |
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发表于 2025-3-21 16:46:47
