BOND-ANTIBOND ANALYSIS OF INTERNAL-ROTATION BARRIERS IN GLYOXAL AND RELATED MOLECULES - WHERE INDO FAILS

被引:56
作者
TYRRELL, J
WEINSTOCK, RB
WEINHOLD, F
机构
[1] UNIV WISCONSIN,DEPT CHEM,MADISON,WI 53706
[2] UNIV WISCONSIN,INST THEORET CHEM,MADISON,WI 53706
[3] UNIV WISCONSIN,DEPT CHEM,MADISON,WI 53706
关键词
D O I
10.1002/qua.560190509
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 ;
摘要
引用
收藏
页码:781 / 791
页数:11
相关论文
共 21 条
[1]   VIBRATIONAL ANALYSIS OF THE LOW-FREQUENCY ABSORPTION SYSTEM OF GLYOXAL AS A 1AG-1AU TRANSITION [J].
BRAND, JCD .
TRANSACTIONS OF THE FARADAY SOCIETY, 1954, 50 (05) :431-444
[2]   QUANTUM-MECHANICAL STUDIES ON THE ORIGIN OF BARRIERS TO INTERNAL-ROTATION ABOUT SINGLE BONDS [J].
BRUNCK, TK ;
WEINHOLD, F .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (07) :1700-1709
[3]   ANTISYMMETRIZATION EFFECTS IN BOND-ORBITAL MODELS OF INTERNAL-ROTATION BARRIERS [J].
CORCORAN, CT ;
WEINHOLD, F .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2866-2868
[4]   4875 A BAND SYSTEM OF CIS GLYOXAL [J].
CURRIE, GN ;
RAMSAY, DA .
CANADIAN JOURNAL OF PHYSICS, 1971, 49 (03) :317-&
[5]   SELF-CONSISTENT MOLECULAR ORBITAL METHODS .6. ENERGY OPTIMIZED GAUSSIAN ATOMIC ORBITALS [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5001-+
[6]   VIBRATIONAL SPECTRA AND STRUCTURE OF OXALYL FLUORIDE IN SOLID AND FLUID STATES [J].
DURIG, JR ;
BROWN, SC ;
HANNUM, SE .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (10) :4428-&
[7]   VIBRATIONAL SPECTRA AND STRUCTURE OF BIACETYL [J].
DURIG, JR ;
HANNUM, SE ;
BROWN, SC .
JOURNAL OF PHYSICAL CHEMISTRY, 1971, 75 (13) :1946-&
[8]   MICROWAVE-SPECTRUM OF CIS-GLYOXAL [J].
DURIG, JR ;
TONG, CC ;
LI, YS .
JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (10) :4425-&
[9]   ELECTRONIC-STRUCTURE OF DICARBONYL - GROUND-STATE OF GLYOXAL [J].
DYKSTRA, CE ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (25) :7210-7215
[10]   BOND ORBITALS AND INTRA-MOLECULAR INTERACTIONS .1. BARRIERS TO ROTATION AND NONBONDED INTERACTIONS [J].
GAVEZZOTTI, A ;
BARTELL, LS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (18) :5142-5146