AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .8. EQUILIBRIUM GEOMETRY AND HARMONIC FORCE CONSTANTS OF BH3

被引:30
作者
GELUS, M
KUTZELNIGG, W
机构
[1] UNIV KARLSRUHE, INST PHYS CHEM & ELEKTRO CHEM, KARLSRUHE 7500, WEST GERMANY
[2] UNIV SCI & MED GRENOBLE, LAB CHIM GEN, GRENOBLE, FRANCE
来源
THEORETICA CHIMICA ACTA | 1973年 / 28卷 / 02期
关键词
D O I
10.1007/BF00528654
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:103 / 110
页数:8
相关论文
共 14 条
[1]   AB INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .I. BEH2 MOLECULE IN ITS GROUND STATE [J].
AHLRICHS, R ;
KUTZELNI.W .
THEORETICA CHIMICA ACTA, 1968, 10 (05) :377-&
[2]   A Relation Between Internuclear Distances and Bond Force Constants [J].
Badger, Richard M. .
JOURNAL OF CHEMICAL PHYSICS, 1934, 2 (03)
[3]  
Decius J. C., 1955, MOLECULAR VIBRATIONS
[4]   AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. STUDY OF CORRELATION ENERGY OF BH GROUND STATE AND ITS DEPENDENCE ON INTERNUCLEAR DISTANCE [J].
GELUS, M ;
AHLRICHS, R ;
STAEMMLER, V ;
KUTZELNIGG, W .
THEORETICA CHIMICA ACTA, 1971, 21 (01) :63-+
[5]   Origin of the dimerization energy of BH3 to B2H6 [J].
Gelus, M. ;
Ahlrichs, R. ;
Staemmler, V. ;
Kutzelnigg, W. .
CHEMICAL PHYSICS LETTERS, 1970, 7 (05) :503-505
[6]  
JOHNSON HD, 1970, FORTSCHR CHEM FORSCH, V15, P87
[7]   Ab-initio calculations of small hydrides including electron correlation [J].
Jungen, M. .
CHEMICAL PHYSICS LETTERS, 1970, 5 (04) :241-242
[8]  
JUNGEN M, 1970, THEOR CHIM ACTA, V17, P348
[9]  
MEYER W, IN PRESS
[10]  
Morrey J. R., 1961, ADV CHEM SER, V32, P157