INFLUENCE OF GEOMETRICAL PARAMETERS ON CALCULATED VIBRATIONAL INTENSITIES - CNDO AND ABINITIO STO-3G

被引:5
作者
BOUGEARD, D
BRUGGENTHIES, S
SCHRADER, B
机构
关键词
D O I
10.1016/0022-2860(80)80052-4
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:155 / 160
页数:6
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共 12 条
[1]   APPROXIMATE CALCULATION OF RAMAN INTENSITIES BY MEANS OF A MODIFIED CNDO-II METHOD [J].
BLECKMANN, P .
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1974, A 29 (10) :1485-1488
[2]   APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES [J].
BLOM, CE ;
ALTONA, C .
MOLECULAR PHYSICS, 1977, 34 (01) :177-192
[3]   DIPOLE-MOMENT OF WATER FROM STARK MEASUREMENTS OF H2O, HDO, AND D2O [J].
CLOUGH, SA ;
BEERS, Y ;
KLEIN, GP ;
ROTHMAN, LS .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (05) :2254-2259
[4]   THE ELECTRONIC ABSORPTION SPECTRA OF NH2 AND ND2 [J].
DRESSLER, K ;
RAMSAY, DA .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1959, 251 (1002) :553-&
[5]  
HEHRE WJ, 1973, QUANTUM CHEM PROGRAM, V11, P236
[6]   FINITE-FIELD METHOD CALCULATIONS .5. RAMAN-SCATTERING ACTIVITIES AND INFRARED-ABSORPTION INTENSITIES FOR H2O, D2O, CH4 AND CD4 [J].
JOHN, IG ;
BACSKAY, GB ;
HUSH, NS .
CHEMICAL PHYSICS, 1979, 38 (03) :319-328
[8]  
Pople J, 1970, APPROXIMATE MOL ORBI
[10]   CALCULATION OF INFRARED INTENSITIES BY CNDO METHOD [J].
SEGAL, GA ;
KLEIN, ML .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (10) :4236-&