Low-lying electronic states of nitrosyl cyanide (NCNO)

An ab initio MCHF study

Michel Dupuis, William A. Lester

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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
Volume83
Issue number8
Publication statusPublished - 1985

Fingerprint

Electronic states
cyanides
Electronic structure
electronic structure
Photodissociation
Excitation energy
electronics
photodissociation
Ground state
diagrams
dissociation
ground state
products
excitation
nitrosyl cyanide
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Low-lying electronic states of nitrosyl cyanide (NCNO) : An ab initio MCHF study. / Dupuis, Michel; Lester, William A.

In: Journal of Chemical Physics, Vol. 83, No. 8, 1985, p. 3990-3994.

Research output: Contribution to journalArticle

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