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Ab initio potential energy curve for CH bond dissociation in methane

✍ Scribed by Ronald J. Duchovic; William L. Hase; H. Bernhard Schlegel; Michael J. Frisch; Krishnan Raghavachari

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 532 KB
Volume: 89
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83386-1

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✦ Synopsis

Ab mltio calcuhl~ons on CH4 -CHI + H were periormed at the MP4/6-3lC*' level mcludmg all single. double trlplc and qusdruplc ekclrxtions Although triple e\atallons have httle cficct on the dissociation energy. they are very important m the 2-3 A range. The polentlal curve appears 10 IIS~ more shxply than 3 Morse curve m rhis region Correhrlon diccts xe not important for the HCH angle optimization

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