Title
Ab initio study of the spectroscopy, kinetics, and thermochemistry of the <tex>$C_{2}N$</tex> and <tex>$CN_{2}$</tex> moleculesAb initio study of the spectroscopy, kinetics, and thermochemistry of the <tex>$C_{2}N$</tex> and <tex>$CN_{2}$</tex> molecules
Author
Faculty/Department
Faculty of Sciences. Chemistry
Research group
Plasma, laser ablation and surface modeling - Antwerp (PLASMANT)
Department of Chemistry
Publication type
article
Publication
Amsterdam,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
226(1994):5/6, p. 475-483
ISSN
0009-2614
ISI
A1994PE00500008
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Several structures and electronic states of the C2N and CN2 molecules have been studied using complete active space SCF (CASSCF), multireference configuration interaction (MRCI), and coupled cluster (CCSD(T)) methods. Both molecules are very stable. Our best computed total atomization energies SIGMAD(e) are 288.6 +/- 2 kcal/mol for CN2, and 294.1 +/- 2 kcal/mol for C2N. The CNC and CCN structures for C2N are nearly isoenergetic. CNN(3PI) lies about 30 kcal/mol above NCN(3PI(g)), but has a high barrier towards interconversion and is therefore observed experimentally. Computed harmonic frequencies for CNN are sensitive to the correlation treatment: they are reproduced well using multireference methods as well as the CCSD(T) method. High spin contamination has a detrimental effect on computed harmonic frequencies at the CCSD(T) level.
E-info
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