HESSIAN-BIASED FORCE-FIELDS FROM COMBINING THEORY AND EXPERIMENT

被引:78
作者
DASGUPTA, S
GODDARD, WA
机构
关键词
D O I
10.1063/1.456250
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:7207 / 7215
页数:9
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共 26 条
[1]   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 [J].
BLOM, CE ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 31 (05) :1377-1391
[2]   EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].
CLARK, T ;
CHANDRASEKHAR, J ;
SPITZNAGEL, GW ;
SCHLEYER, PV .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301
[3]   THE FUNDAMENTAL VIBRATIONAL SPECTRA OF THE FORMATES OF THE MAIN GROUP ELEMENTS [J].
DONALDSON, JD ;
KNIFTON, JF ;
ROSS, SD .
SPECTROCHIMICA ACTA, 1964, 20 (05) :847-851
[4]   GENERAL HARMONIC FORCE-FIELD OF FORMALDEHYDE [J].
DUNCAN, JL ;
MALLINSON, PD .
CHEMICAL PHYSICS LETTERS, 1973, 23 (04) :597-599
[5]  
Dunning Jr T. H., 1976, MODERN THEORETICAL C
[6]   PREDICTION OF VIBRATIONAL-SPECTRA BY CNDO-2 FORCE METHOD .3. IN-PLANE VIBRATIONS OF BENZENE [J].
FOGARASI, G ;
PULAY, P .
JOURNAL OF MOLECULAR STRUCTURE, 1977, 39 (02) :275-280
[7]  
Fogarasi G., 1985, VIBRATIONAL SPECTRA, V14
[8]  
FRISCH MJ, 1984, CARNEGIE MELLON QUAN
[9]   HARMONIC FORCE CONSTANTS OF FORMIC-ACID - AB-INITIO RESULTS AND UNIQUENESS PROBLEM OF FORCE-FIELDS DERIVED FROM VIBRATIONAL DATA [J].
HA, TK ;
MEYER, R ;
GUNTHARD, HH .
CHEMICAL PHYSICS LETTERS, 1978, 59 (01) :17-20
[10]   MOLECULAR-STRUCTURES OF GAS-PHASE POLYATOMIC-MOLECULES DETERMINED BY SPECTROSCOPIC METHODS [J].
HARMONY, MD ;
LAURIE, VW ;
KUCZKOWSKI, RL ;
SCHWENDEMAN, RH ;
RAMSAY, DA ;
LOVAS, FJ ;
LAFFERTY, WJ ;
MAKI, AG .
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1979, 8 (03) :619-721