ABINITIO CALCULATION OF VIBRATIONAL FORCE-FIELDS - DETERMINATION OF NONREDUNDANT SYMMETRY COORDINATES BY LEAST-SQUARE COMPONENT ANALYSIS

被引：95
|
作者：
ALLOUCHE, A
POURCIN, J
机构：
[1] Physique des Interactions Ioniques et Moléculaires, URA CNRS 773, 13397 Marseille Cedex 13, Boite 541, Campus de Saint Jerome
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1993年 / 49卷 / 04期
关键词：
D O I：
10.1016/0584-8539(93)80200-T
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
A general procedure is described for vibrational analysis, using an ab initio force constant matrix which is transformed into the generalized valence force field. A method using numerical least-square fitting and redundancy elimination is proposed to determine the valence-symmetry coordinates in terms of the internal coordinate displacements. The computer program was customized to simplify the data deck construction and to input most of the data directly from the GAUSSIAN 8X output file.
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页码：571 / 580
页数：10
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