FORCE IN SCF THEORIES - 2ND DERIVATIVE OF POTENTIAL-ENERGY

被引:25
作者
NAKATSUJI, H
KANDA, K
YONEZAWA, T
机构
关键词
D O I
10.1063/1.444050
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 ;
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页码:1961 / 1968
页数:8
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共 45 条
[2]   RELAXATION OF MOLECULAR CHARGE DISTRIBUTION AND VIBRATIONAL FORCE CONSTANT [J].
BADER, RFW ;
BANDRAUK, AD .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1666-&
[3]   RELAXATIONS OF MOLECULAR CHARGE DISTRIBUTIONS AND VIBRATIONAL FORCE CONSTANTS IN DIATOMIC HYDRIDES [J].
BADER, RFW ;
GINSBURG, JL .
CANADIAN JOURNAL OF CHEMISTRY, 1969, 47 (16) :3061-&
[4]   BINDING REGIONS IN DIATOMIC MOLECULES [J].
BERLIN, T .
JOURNAL OF CHEMICAL PHYSICS, 1951, 19 (02) :208-213
[5]  
BYERS W, 1958, P CAMB PHILOS SOC, V54, P251
[6]  
Deb B. M., 1981, FORCE CONCEPT CHEM
[7]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[8]  
DUNNING TH, 1977, MODERN THEORETICAL C, V3, pCH1
[9]   ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS [J].
DUPUIS, M .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10) :5758-5765
[10]   FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS [J].
GERRATT, J ;
MILLS, IM .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1730-&