The [ital [tilde A]] [sup 1][ital A][double prime] state of isocyanogen (CNCN)

Journal Article · Wed Jun 15 04:00:00 EDT 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.466696· OSTI ID:7307536

Sherrill, C D; Schaefer, III, H F ^[1]

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1. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 (United States)

[ital Ab] [ital initio] electronic structure theory has been used to characterize the lowest [sup 1][ital A][double prime] excited state of isocyanogen. The geometries, vibrational frequencies, and infrared intensities of the [ital [tilde X]] [sup 1][Sigma][sup +] and [ital [tilde A]] [sup 1][ital A][double prime] states have been determined using the single and double excitation configuration-interaction (CISD) method in conjunction with a triple-[zeta] plus double polarization (TZ2P) basis set. Adding the Davidson correction and including a set of [ital f] polarization functions in the basis set (CISD+Q TZ2P[ital f]), we estimate the energy difference between the ground and first excited singlet state of isocyanogen to be [ital T][sub [ital e]] = 41 700 cm[sup [minus]1]. With a C--N--C bond angle of 117[degree], this bent [sup 1][ital A][double prime] excited state may be useful in stimulated emission pumping (SEP) experiments on the NCCN[rightleftharpoons]CNCN isomerization.

• DOE Contract Number: FG09-87ER13811
• OSTI ID: 7307536
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 100:12; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
664200* -- Spectra of Atoms & Molecules & their Interactions with Photons-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
AMPLITUDES
BOND ANGLE
CHEMICAL REACTIONS
CONFIGURATION INTERACTION
CORRECTIONS
CYANOGEN
ELECTRONIC STRUCTURE
EMISSION
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
GEOMETRY
GROUND STATES
INFRARED SPECTRA
ISOMERIZATION
MATHEMATICS
OPTICAL PUMPING
PUMPING
SPECTRA
STIMULATED EMISSION
VIBRATIONAL STATES