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Ab initio electronic structure calculations of stationary points and barrier heights for the ClHCl and HCl2 systems

✍ Scribed by M.A. Vincent; J.N.L. Connor; Mark S. Gordon; George C. Schatz

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 643 KB
Volume: 203
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85591-b

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✦ Synopsis

Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates for the H+CI,+HCI+CI and Cl t HCl+ClH tC1 reactions.

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