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

Journal Article · Tue Oct 15 04:00:00 EDT 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.449112· OSTI ID:5257446

Dupuis, M; Lester, Jr, W A

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 /sup 1//sup ,//sup 3/A' and /sup 1//sup ,//sup 3/A'' are connected directly to ground state products. Excitation energies and geometrical parameters for these states and for the 2- /sup 1/A'' and 2- /sup 1/A' states are presented. Implications of these findings for NCNO photodissociation processes are discussed.

• Research Organization: Materials and Molecular Research Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5257446
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 83:8; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
DISSOCIATION
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS