作者: Yves Ellinger,
期刊: AIP Conference Proceedings (AIP Available online 1900) 卷期: Volume 543, issue 1
页码: 255-268
ISSN:0094-243X
年代: 1900
DOI:10.1063/1.1336283
出版商: AIP
数据来源: AIP
摘要:
This review paper presents illustrative cases showing how Quantum Chemistry calculations can be an alternative to laboratory experiments. After a short description of the basic concepts and methods used, the presentation is centered on the ability of computational chemistry to produce data pertinent to solving problems of astrophysical interest ranging from identification of new molecules to IR emission analysis and rate constants determinations. ©2000 American Institute of Physics.
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