Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3838
Title: Accurate abinitio quartic force-fields for borane and beh2
Authors: MARTIN, Jan
LEE, TJ
Issue Date: 1992
Publisher: ELSEVIER SCIENCE BV
Source: CHEMICAL PHYSICS LETTERS, 200(5). p. 502-510
Abstract: The quartic force fields of BH3 and BeH2 have been computed ab initio using an augmented coupled cluster (CCSD(T)) method and basis sets of spdf and spdfg quality. For BH3, the computed spectroscopic constants are in very good agreement with recent experimental data, and definitively confirm misassignments in some older work, in agreement with recent ab initio studies. Using the computed spectroscopic constants, the rovibrational partition function for both molecules has been constructed using a modified direct numerical summation algorithm, and JANAF-style thermochemical tables are presented.
Notes: LIMBURGS UNIV CENTRUM,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, NASA,AMES RES CTR,MAIL STOP RTC-230-3,MOFFETT FIELD,CA 94035.
Document URI: http://hdl.handle.net/1942/3838
DOI: 10.1016/0009-2614(92)80082-M
ISI #: A1992KC21600012
Type: Journal Contribution
Appears in Collections:Research publications

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