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http://hdl.handle.net/1942/3952
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DC Field | Value | Language |
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dc.contributor.author | MARTIN, Jan | - |
dc.contributor.author | FRANCOIS, Jean-Pierre | - |
dc.contributor.author | GIJBELS, R | - |
dc.date.accessioned | 2007-11-30T08:13:35Z | - |
dc.date.available | 2007-11-30T08:13:35Z | - |
dc.date.issued | 1991 | - |
dc.identifier.citation | ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 21(1). p. 47-55 | - |
dc.identifier.issn | 0178-7683 | - |
dc.identifier.uri | http://hdl.handle.net/1942/3952 | - |
dc.description.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. | - |
dc.language.iso | en | - |
dc.publisher | SPRINGER VERLAG | - |
dc.title | Abinitio spectroscopy and thermochemistry of the bn molecule | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 55 | - |
dc.identifier.issue | 1 | - |
dc.identifier.spage | 47 | - |
dc.identifier.volume | 21 | - |
local.format.pages | 9 | - |
dc.description.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. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1007/BF01426617 | - |
dc.identifier.isi | A1991GA17200008 | - |
item.fullcitation | MARTIN, Jan; FRANCOIS, Jean-Pierre & GIJBELS, R (1991) Abinitio spectroscopy and thermochemistry of the bn molecule. In: ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 21(1). p. 47-55. | - |
item.accessRights | Closed Access | - |
item.contributor | MARTIN, Jan | - |
item.contributor | FRANCOIS, Jean-Pierre | - |
item.contributor | GIJBELS, R | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Research publications |
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