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Excited states and photochemistry of saturated molecules. ab initio calculations on methane

✍ Scribed by Mark S. Gordon

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 442 KB
Volume: 44
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80716-6

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✦ Synopsis

Rcccivcd 6 Scptcmber 1976 ST0 4G calculations arc carried out on methane in both tetrahcdrd and l&n-Teller dIstorted Czv and Czv symmctcies. Large incrcascs in Cl1 bond lengths are prcdictcd in al! states, and the r B1 state in Czv symmetry is prcdictcd to dissociate to * B1 mcthylcne and 'Ai Hz with no cncrgy barrier. The nxults are compared with carlicr INDO calculations, and the latter arc found to bc quahtativcly consistent with the ab imtio results.

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