COMBINATION OF THEORETICAL ABINITIO AND EXPERIMENTAL INFORMATION TO OBTAIN RELIABLE HARMONIC FORCE-CONSTANTS - SCALED QUANTUM-MECHANICAL (SQM) FORCE-FIELDS FOR GLYOXAL, ACROLEIN, BUTADIENE, FORMALDEHYDE, AND ETHYLENE

被引：1570
作者：
PULAY, P
FOGARASI, G
PONGOR, G
BOGGS, JE
VARGHA, A
机构：
[1] EOTVOS L UNIV, INST GEN & INORGAN CHEM, H-1445 BUDAPEST 8, HUNGARY
[2] UNIV TEXAS, DEPT CHEM, AUSTIN, TX 78712 USA
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1983年 / 105卷 / 24期
关键词：
D O I：
10.1021/ja00362a005
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：7037 / 7047
页数：11
相关论文
共 62 条
[1]  
BANHEGYI G, 1982, J MOL STRUC-THEOCHEM, V6, P1
[2]  
BELL RP, 1945, T FARADAY SOC, V41, P293
[3]   VIBRATIONAL-SPECTRA OF TRANS,TRANS-1,4-DIDEUTEROBUTA-1,3-DIENES CIS,CIS-1,4-DIDEUTEROBUTA-1,3-DIENES AND CIS,TRANS-1,4-DIDEUTEROBUTA-1,3-DIENES [J].
BENEDETTI, E ;
AGLIETTO, M ;
PUCCI, S ;
PANCHENKO, YN ;
PENTIN, YA ;
NIKITIN, OT .
JOURNAL OF MOLECULAR STRUCTURE, 1978, 49 (02) :293-299
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[5]   APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .3. EQUILIBRIUM STRUCTURE OF WATER, METHANOL AND DIMETHYL ETHER, GENERAL VALENCE FORCE-FIELD OF WATER AND METHANOL SCALED ON EXPERIMENTAL FREQUENCIES [J].
BLOM, CE ;
OTTO, LP ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 32 (04) :1137-1149
[6]   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
[7]   APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .6. DIMETHYLETHER - GENERAL VALENCE FORCE-FIELD SCALED ON EXPERIMENTAL FREQUENCIES, IR AND RAMAN INTENSITIES [J].
BLOM, CE ;
ALTONA, C ;
OSKAM, A .
MOLECULAR PHYSICS, 1977, 34 (02) :557-571
[8]   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
[9]   APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .1. EQUILIBRIUM STRUCTURE AND FORCE CONSTANTS OF HYDROCARBONS [J].
BLOM, CE ;
SLINGERLAND, PJ ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 31 (05) :1359-1376
[10]   THEORETICAL-STUDY OF STRUCTURE OF GLYOXAL [J].
BOCK, CW ;
GEORGE, P ;
MAINS, GJ ;
TRACHTMAN, M .
JOURNAL OF MOLECULAR STRUCTURE, 1978, 49 (01) :211-214
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