FORCE-CONSTANT COMPUTATIONS IN CARTESIAN COORDINATES - ELIMINATION OF TRANSLATIONAL AND ROTATIONAL CONTRIBUTIONS

被引：54
作者：
WILLIAMS, IH
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1983年 / 11卷 / 3-4期
关键词：
D O I：
10.1016/0166-1280(83)80135-3
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
引用
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页码：275 / 284
页数：10
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共 28 条
[1]   Structure of benzene part VIII Assignment of vibration of frequencies benzene and hexadeuterobenzene [J].
Angus, WR ;
Bailey, CR ;
Hale, JB ;
Ingold, CK ;
Leckie, AH ;
Raisin, CG ;
Thompson, JW ;
Wilson, CL .
JOURNAL OF THE CHEMICAL SOCIETY, 1936, :971-987
[2]   IR-SPECTRA OF MATRIX-ISOLATED WATER SPECIES .4. CONFIGURATION OF WATER DIMER IN ARGON MATRICES [J].
AYERS, GP ;
PULLIN, ADE .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1976, 32 (11) :1695-1704
[3]   VIBRATIONAL-SPECTRA AND STRUCTURES OF THE WATER DIMER AND TRIMER [J].
BARNES, AJ ;
SUZUKI, S .
JOURNAL OF MOLECULAR STRUCTURE, 1981, 70 (JAN) :301-303
[4]   ABINITIO COMPUTATION OF FORCE CONSTANTS .6. APPLICATIONS OF FORCE RELAXATION METHOD FOR GEOMETRY OPTIMIZATION [J].
BERNARDI, F ;
SCHLEGEL, HB ;
TONACHINI, G .
JOURNAL OF MOLECULAR STRUCTURE, 1978, 48 (02) :243-248
[5]   AB-INITIO CALCULATION OF VIBRATIONAL FORCE-FIELD OF WATER DIMER [J].
CURTISS, LA ;
POPLE, JA .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1975, 55 (1-3) :1-14
[6]   GROUND-STATES OF MOLECULES .37. MINDO-3 CALCULATIONS OF MOLECULAR VIBRATION FREQUENCIES [J].
DEWAR, MJS ;
FORD, GP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (06) :1685-1691
[7]   SEMI-EMPIRICAL CALCULATIONS OF MOLECULAR VIBRATIONAL FREQUENCIES - MNDO METHOD [J].
DEWAR, MJS ;
FORD, GP ;
MCKEE, ML ;
RZEPA, HS ;
THIEL, W ;
YAMAGUCHI, Y .
JOURNAL OF MOLECULAR STRUCTURE, 1978, 43 (01) :135-138
[8]  
FLANIGAN MC, 1977, MODERN THEORETICAL C, V8
[9]   IR-SPECTRUM OF WATER DIMER IN SOLID NITROGEN .1. ASSIGNMENT AND FORCE-CONSTANT CALCULATIONS [J].
FREDIN, L ;
NELANDER, B ;
RIBBEGARD, G .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (09) :4065-4072
[10]   NORMAL COORDINATES - GENERAL THEORY, REDUNDANT COORDINATES, AND GENERAL ANALYSIS USING ELECTRONIC COMPUTERS [J].
GWINN, WD .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :477-&
123