Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3952
Title: Abinitio spectroscopy and thermochemistry of the bn molecule
Authors: MARTIN, Jan
FRANCOIS, Jean-Pierre 
GIJBELS, R
Issue Date: 1991
Publisher: SPRINGER VERLAG
Source: ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 21(1). p. 47-55
Abstract: The lowest 1-SIGMA+ and 3-PI states of the BN molecule have been studied using the quadratic configuration interaction method and (spdf) basis sets. The lowest 1-SIGMA+ and 3-PI states lie extremely closely (T(e) almost-equal-to 100 cm-1) together; it is not clear which is the ground state. The very small separation should form a useful benchmark for basis sets and electron correlation methods. The dissociation energy D0 is computed to be 103.9 +/- 2 kcal/mol. A self-consistent set of spectroscopic constants is derived from a combination of ab initio and experimental data. JANAF-style thermodynamic functions in the range 100-6000 K, including anharmonic, rovibrational coupling, centrifugal stretching, and spin-orbit coupling effects are computed using direct numerical summation over the 25 lowest electronic states. A modified procedure for the latter is outlined that reduces computer time by one or two orders of magnitude without compromise in accuracy.
Notes: UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBM,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
Document URI: http://hdl.handle.net/1942/3952
DOI: 10.1007/BF01426617
ISI #: A1991GA17200008
Type: Journal Contribution
Appears in Collections:Research publications

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