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Ab initio multireference study of the BN molecule

J. Chem. Phys. 97, 6549 (1992); doi:10.1063/1.463684

Issue Date: 1 November 1992

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J. M. L. Martin and Timothy J. Lee
NASA Ames Research Center, Moffett Field, California 94035-1000

Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77251-1892

Peter R. Taylor
ELORET Institute, Palo Alto, California 94303
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 X 3Pi state, but strongly suggest a misassignment of the fundamental vibrational frequency for the a 1Sigma+ state. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 16 June 1992; accepted 22 July 1992
Permalink: http://link.aip.org/link/?JCPSA6/97/6549/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1992

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0021-9606 (print)   1089-7690 (online)
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