Multireference configuration interaction and second-order perturbation theory calculations for the 1 3A″, 1 1A″, and 1 1A′ electronic states of vinylnitrene and vinylphosphinidene

Vudhichai Parasuk, Christopher J. Cramer

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Abstract

MRCI and CASPT2 calculations from a (4, 4) MCSCF active space predict both vinylnitrene and vinylphosphinidene to have 3A″ ground states. For vinylnitrene, the lowest open-shell singlet (1A″) and closed-shell singlet (1A′) states lie 15 and 40 kcal/mol higher in energy, respectively. The corresponding relative singlet energies in vinylphosphinidene are 17 and 23 kcal/mol, respectively. The reduced separation between the singlet states in H2C=CHP compared to H2C=CHN is attributed to decreased conjugation between the double bond and the pnictogen atom in the phosphinidene.

Original languageEnglish (US)
Pages (from-to)7-14
Number of pages8
JournalChemical Physics Letters
Volume260
Issue number1-2
DOIs
StatePublished - Sep 20 1996

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