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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3845

Title: Abinitio multireference study of the bn molecule
Authors: MARTIN, Jan
LEE, TJ
SCUSERIA, GE
TAYLOR, PR
Issue Date: 1992
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 97(9). p. 6549-6556
Abstract: The lowest 1SIGMA+ and 3PI states of the BN molecule have been studied using multireference configuration interaction (MRCI) and averaged coupled-pair functional (ACPF) methods and large atomic natural orbital (ANO) basis sets, as well as several coupled cluster methods. Our best calculations strongly support a 3PI ground state, but the a 1SIGMA+ state lies only 381 +/- 100 cm-1 higher. The a 1SIGMA+ state wave function exhibits strong multireference character and, consequently, the predictions of the perturbationally-based single-reference CCSD(T) coupled cluster method are not as reliable in this case as the multireference results. The best theoretical predictions for the spectroscopic constants of BN are in good agreement with experiment for the X3PI state, but strongly suggest a misassignment of the fundamental vibrational frequency for the a 1SIGMA+ state.
Notes: RICE UNIV,DEPT CHEM,HOUSTON,TX 77251. RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251. ELORET INST,PALO ALTO,CA 94303. LIMBURGS UNIV CENTRUM,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.MARTIN, JML, NASA,AMES RES CTR,MOFFETT FIELD,CA 94035.
URI: http://hdl.handle.net/1942/3845
DOI: 10.1063/1.463684
ISI #: A1992JX29500061
ISSN: 0021-9606
Type: Journal Contribution
Appears in Collections: Research publications

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