ABINITIO PSEUDOPOTENTIAL STUDY OF THE FLUXIONAL BEHAVIOR IN TETRAHYDROBORATE COMPLEXES - MANY-BODY CONTRIBUTIONS TO THE ENERGY BARRIERS OF NABH4, ALH2BH4, AND GAH2BH4

被引:23
作者
BARONE, V
MINICHINO, C
LELJ, F
RUSSO, N
机构
[1] UNIV BASILICATA, DIPARTIMENTO CHIM, I-85100 POTENZA, ITALY
[2] UNIV CALABRIA, DIPARTIMENTO CHIM, I-87030 ARCAVACATA RENDE, ITALY
关键词
D O I
10.1002/jcc.540090510
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:518 / 521
页数:4
相关论文
共 33 条
[1]   ON MOLECULAR STRUCTURE OF ALUMINIUM BOROHYDRIDE AL(BH4)3 [J].
ALMENNINGEN, A ;
GUNDERSEN, G ;
HAALAND, A .
ACTA CHEMICA SCANDINAVICA, 1968, 22 (01) :328-+
[2]   DYNAMIC-MODEL AND TUNNELING SPLITTINGS IN LMH4 NON-RIGID HYDRIDES [J].
BARANOV, LY ;
BOLDYREV, AI .
CHEMICAL PHYSICS LETTERS, 1983, 96 (02) :218-222
[3]   GROUP-3 TETRAHYDROBORATES .2. MOLECULAR-STRUCTURES OF DIMETHYLALUMINIUM TETRAHYDROBORATE AND DIMETHYLGALLIUM TETRAHYDROBORATE IN THE GAS-PHASE AS DETERMINED BY ELECTRON-DIFFRACTION [J].
BARLOW, MT ;
DOWNS, AJ ;
THOMAS, PDP ;
RANKIN, DWH .
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1979, (11) :1793-1800
[4]  
BARONE V, IN PRESS
[5]  
BARONE V, 1981, INORG CHEM, V20, P1688
[6]  
Binkley J. S, 1982, GAUSSIAN 82
[7]   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
[8]   ABINITIO CALCULATION OF POTENTIAL-ENERGY SURFACE AND GEOMETRIC STRUCTURE OF LIBH4 NON-RIGID COMPLEX MOLECULE [J].
BOLDYREV, AI ;
CHARKIN, OP ;
RAMBIDI, NG ;
AVDEEV, VI .
CHEMICAL PHYSICS LETTERS, 1976, 44 (01) :20-24
[9]   PROPERTIES OF THE METAL-COMPLEX HYDRIDES - ABINITIO CALCULATION OF GEOMETRIC STRUCTURE, ELECTRONIC CHARGE-DISTRIBUTION AND BINDING-ENERGY OF LIBH4, NABH4, LIALH4, AND NAALH4 [J].
BONACCORSI, R ;
SCROCCO, E ;
TOMASI, J .
THEORETICA CHIMICA ACTA, 1979, 52 (02) :113-127
[10]  
BROWN HC, 1975, ORGANIC SYNTHESIS VI