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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26 Scopus citations

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

Bibliographical note

Funding Information:
We are grateful for high-performance vector and parallel computing resources made available by the Minnesota Supercomputer Institute and the University of Minnesota-IBM Shared Research Project, respectively, and to the NSF for support (CHE-9525819). We also thank Chulalongkorn University for making resources available for VP to make an extended visit to the University of Minnesota. Finally, it is a pleasure to acknowledge stimulating discussions with Drs. T. Bally, W. Borden, R. McMahon, R. Squires, and P. Wenthold.

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