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Excited states and photochemistry of saturated molecules. The 1B1(1T2) surface in silane

โœ Scribed by Mark S. Gordon

Book ID
107732563
Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
564 KB
Volume
70
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES

Excited states and photochemistry of sat
Excited states and photochemistry of saturated molecules. extended basics calculations on the 1B1 (1T2) state of methane
โœ Mark S. Gordon ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 669 KB

Ihe surface of the lowest excited smgkt state in meth;lne IS analyzed usmg a basis yet composed of 4-3 IC; augmented by a set of one s and three p Rydbergs. The State (IT2 in Td syrnnrctry. 1 Li, In C 2v! is fmnd to bc dissociatlvc to I B I Cllz and ground state &. Vcrtirally a llydbcrg state, 1B1 r

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INDO calculations arc carried OUI on the first few excited states ofmethylcne fluoride. The cffe'ct of the level of configuration interaction on prcdiclcd state ordering, excited state geometries, and cscited state bond energies is discussed.

Excited states and photochemistry of sat
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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 wi