A COMPARATIVE ABINITIO STUDY OF THE STRUCTURES, DIPOLE-MOMENTS, FORCE-FIELDS, AND ANHARMONIC FREQUENCIES OF FORMAMIDE AND THIOFORMAMIDE

被引:26
作者
BOCK, CW [1 ]
TRACHTMAN, M [1 ]
GEORGE, P [1 ]
机构
[1] UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19104
关键词
D O I
10.1016/0022-2852(81)90161-2
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
引用
收藏
页码:76 / 92
页数:17
相关论文
共 64 条
[1]  
BJARNOV E, 1978, Z NATURFORSCH A, V33, P610
[2]   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
[3]   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
[4]   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
[5]   AN ABINITIO STUDY OF THE INPLANE HARMONIC FORCE-FIELDS AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-1,3-BUTADIENE AND TRANS-1,3-BUTADIENE [J].
BOCK, CW ;
TRACHTMAN, M ;
GEORGE, P .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 84 (01) :243-255
[6]   ABINITIO INVESTIGATION OF THE HARMONIC FORCE-FIELDS AND VIBRATIONAL FREQUENCIES OF ETHYLENE AND CIS-1,2-DIFLUOROETHYLENE AND TRANS-1,2-DIFLUOROETHYLENE [J].
BOCK, CW ;
GEORGE, P ;
TRACHTMAN, M .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 76 (1-3) :191-203
[7]   ABINITIO STUDY OF THE GEOMETRIES, ANHARMONIC-FORCE FIELDS AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-FORMIC AND TRANS-FORMIC ACID [J].
BOCK, CW ;
TRACHTMAN, M ;
GEORGE, P .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 80 (01) :131-144
[8]   AN ABINITIO STUDY OF THE HARMONIC AND ANHARMONIC-FORCE FIELD AND FUNDAMENTAL VIBRATIONAL FREQUENCIES OF PERFORMIC ACID [J].
BOCK, CW ;
TRACHTMAN, M ;
GEORGE, P .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 84 (01) :256-271
[9]   AN ABINITIO STUDY OF THE GEOMETRY, HARMONIC AND ANHARMONIC-FORCE FIELDS, AND FUNDAMENTAL VIBRATIONAL FREQUENCIES OF CIS-THIOLFORMIC AND TRANS-THIOLFORMIC ACID [J].
BOCK, CW ;
TRACHTMAN, M ;
GEORGE, P .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1980, 1 (02) :167-177
[10]   ABINITIO STUDY OF DEPENDENCE OF MOLECULAR-GEOMETRY ON BASIS SET .1. ETHYLENE [J].
BOCK, CW ;
GEORGE, P ;
MAINS, GJ ;
TRACHTMAN, M .
JOURNAL OF MOLECULAR STRUCTURE, 1978, 49 (01) :215-219