ENERGY DECOMPOSITION ANALYSIS OF BORANE MONOAMMONIATE - ORIGIN OF THE ROTATIONAL BARRIER TO NONRIGID ROTATION

被引:4
作者
AKAHANE, K
NAKAGAWA, S
UMEYAMA, H
机构
关键词
D O I
10.1016/0022-2860(85)80127-7
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:381 / 384
页数:4
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共 11 条
[1]   A THEORETICAL-STUDY OF THE PROPERTIES OF BH3NH3 [J].
BINKLEY, JS ;
THORNE, LR .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (06) :2932-2940
[2]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[3]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .15. EXTENDED GAUSSIAN-TYPE BASIS SETS FOR LITHIUM, BERYLLIUM, AND BORON [J].
DILL, JD ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (07) :2921-2923
[4]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[5]   ORIGIN OF BARRIERS TO INTERNAL-ROTATION - ENERGY DECOMPOSITION STUDY FOR CH3-CH3, CH3-NH2, AND CH3-OH [J].
MOROKUMA, K ;
UMEYAMA, H .
CHEMICAL PHYSICS LETTERS, 1977, 49 (02) :333-337
[6]  
MOROKUMA K, 1979, UNPUB AB INITIO PROG
[7]  
THORNE LR, 1983, J CHEM PHYS, V78, P167, DOI 10.1063/1.444528
[8]   MOLECULAR-ORBITAL STUDIES OF ELECTRON DONOR-ACCEPTOR COMPLEXES .3. ENERGY AND CHARGE DECOMPOSITION ANALYSES FOR SEVERAL STRONG COMPLEXES - OC-BH3, H3N-BH3, CH3H2N-BH3, (CH3)3N-BH3, AND H3N-BF3 [J].
UMEYAMA, H ;
MOROKUMA, K .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (23) :7208-7220
[9]  
UMEYAMA H, 1979, CHEM PHARM BULL, V27, P3164
[10]  
UMEYAMA H, 1981, CHEM PHARM BULL, V29, P287