Low-lying electronic states of nitrosyl cyanide (NCNO): An ab initio MCHF study

Michel Dupuis, William A. Lester

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Ab initio multiconfiguration Hartree-Fock calculations of the electronic structure of several low-lying electronic states of nitrosyl cyanide (NCNO) are reported. The essential features of the electronic structure of these states were analyzed to provide a qualitative correlation diagram for the dissociation process NCNO → NC + NO. It is found that the four lowest-lying states 1,3A′ and 1,3A″ are connected directly to ground state products. Excitation energies and geometrical parameters for these states and for the 2-1A″ and 2-1A′ states are presented. Implications of these findings for NCNO photodissociation processes are discussed.

Original languageEnglish
Pages (from-to)3990-3994
Number of pages5
JournalJournal of Chemical Physics
Issue number8
Publication statusPublished - 1985


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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