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Excited states and photochemistry of saturated molecules. extended basics calculations on the 1B1 (1T2) state of methane

โœ Scribed by Mark S. Gordon

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
669 KB
Volume
52
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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 rapidly becomes a valence state on dtQortions from tetrahedral syW mctry. Avoided cros\mgs with higher B, SI.I~C~ arc diccusqcd.

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