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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3953

Title: Ab initio study of the c3+ cation using multireference methods
Authors: TAYLOR, PR
MARTIN, Jan
FRANCOIS, Jean-Pierre
GIJBELS, R
Issue Date: 1991
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY, 95(17). p. 6530-6534
Abstract: The energy difference between the linear 2-SIGMA-u+ and cyclic B-2(2) structures of C3+ has been investigated by using large [5s3p2dlf] basis sets and multireference electron correlation treatments, including complete active space SCF (CASSCF), multireference CI (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction [QCISD(T)] method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic form by 5.2(1.0)+1.5 kcal/mol. The 2-SIGMA-u+ state is probably not a transition state but a local minimum. Reliable computation of the cyclic/linear energy difference in C3+ is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI+Q-(0.01)/[4s2pld] energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.
Notes: ELORET INST,PALO ALTO,CA 94303. LIMBURGS UNIV CENTRUM,DEPT SBM,B-3590 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.
URI: http://hdl.handle.net/1942/3953
ISI #: A1991GC37000029
ISSN: 0022-3654
Type: Journal Contribution
Appears in Collections: Research publications

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