ISSN:
1434-6079
Schlagwort(e):
05.70.Ce
;
31.20.Tz
;
36.40. + d
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Physik
Notizen:
Abstract The lowest1Σ+ and3Π states of the BN molecule have been studied using the quadratic configuration interaction method and (spdf) basis sets. The lowest1Σ+ and3Π states lie extremely closely (T e≈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 energyD 0 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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01426617
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