APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE

被引：333

作者：

BLOM, CE ^{[1
]}

ALTONA, C ^{[1
]}

机构：

[1] UNIV LEIDEN GORLAEUS LABS,DEPT ORG CHEM,LEIDEN,NETHERLANDS

来源：

MOLECULAR PHYSICS | 1976年 / 31卷 / 05期

关键词：

D O I：

10.1080/00268977600101081

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

页码：1377 / 1391

页数：15

共 29 条

[1] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .1. EQUILIBRIUM STRUCTURE AND FORCE CONSTANTS OF HYDROCARBONS
BLOM, CE
SLINGERLAND, PJ
ALTONA, C
MOLECULAR PHYSICS, 1976, 31 (05) : 1359 - 1376
[2] AB-INITIO CALCULATION OF FORCE CONSTANTS, VIBRATIONAL FREQUENCIES, AND EQUILIBRIUM GEOMETRY OF HCP
BOTSCHWINA, P
PECUL, K
PREUSS, H
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1975, 30 (08): : 1015 - 1017
[3] AB-INITIO COMPUTATION OF FORCE CONSTANTS .2. ESTIMATION OF DISSOCIATION-ENERGIES FROM AB-INITIO SCF CALCULATIONS
SCHLEGEL, HB
WOLFE, S
BERNARDI, F
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1975, 53 (23): : 3599 - 3601
[4] AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .2. FORCE CONSTANTS OF WATER
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MOLECULAR PHYSICS, 1970, 18 (04) : 473 - &
[5] AB-INITIO CALCULATION OF FORCE-FIELD AND VIBRATIONAL FREQUENCIES OF H2CNH
BOTSCHWINA, P
CHEMICAL PHYSICS LETTERS, 1974, 29 (04) : 580 - 584
[6] AB-INITIO CALCULATION OF HARMONIC FORCE CONSTANTS .2. APPLICATION TO GAUSSIAN WAVEFUNCTIONS FOR H2+
BISHOP, DM
MACIAS, A
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (11): : 4997 - &
[7] AB-INITIO MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF THE EXCITED-STATES OF A MN IMPURITY IN CAF2
LEWANDOWSKI, AC
WILSON, TM
PHYSICAL REVIEW B, 1994, 50 (05): : 2780 - 2791
[8] METABOLITE PREDICTIONS FOR PARASUBSTITUTED ANISOLES BASED ON AB-INITIO COMPLETE ACTIVE SPACE SELF-CONSISTENT-FIELD CALCULATIONS
DEGROOT, MJ
DENKELDER, GMDO
COMMANDEUR, JNM
VANLENTHE, JH
VERMEULEN, NPE
CHEMICAL RESEARCH IN TOXICOLOGY, 1995, 8 (03) : 437 - 443
[9] AB-INITIO HARTREE-FOCK SELF-CONSISTENT-FIELD CALCULATIONS - AN INDIGENOUS DEVELOPMENT OF COMPUTER-PROGRAMS
DATTA, SN
PRAMANA-JOURNAL OF PHYSICS, 1993, 41 (04): : 345 - 362
[10] AB-INITIO CALCULATIONS OF HARMONIC FORCE CONSTANTS .3. AN EXACT CALCULATION OF H2+ FORCE CONSTANT
BISHOP, DM
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (04): : 1541 - &

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