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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3703

Title: Ab-initio study of the spectroscopy and thermochemistry of the c2n and cn2 molecules
Authors: MARTIN, Jan
TAYLOR, PR
FRANCOIS, Jean-Pierre
GIJBELS, R
Issue Date: 1994
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS LETTERS, 226(5-6). p. 475-483
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.
Notes: SAN DIEGO SUPERCOMP CTR,SAN DIEGO,CA 92186. UNIV INSTELLING ANTWERP,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3703
DOI: 10.1016/0009-2614(94)00758-6
ISI #: A1994PE00500008
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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