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

页码：103 / 110

页数：8

共 37 条

[1] Ab-initio calculations of small hydrides including electron correlation
Jungen, M.
CHEMICAL PHYSICS LETTERS, 1970, 5 (04) : 241 - 242
[2] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION
DRIESSLER, F
AHLRICHS, R
STAEMMLER, V
KUTZELNIGG, W
THEORETICA CHIMICA ACTA, 1973, 30 (04): : 315 - 326
[3] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION - 2 LOWEST STATES OF BH2 RADICAL
STAEMMLER, V
JUNGEN, M
CHEMICAL PHYSICS LETTERS, 1972, 16 (01) : 187 - +
[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
GELUS, M
AHLRICHS, R
STAEMMLER, V
KUTZELNIGG, W
THEORETICA CHIMICA ACTA, 1971, 21 (01): : 63 - +
[5] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .3. A STUDY OF VALENCE SHELL INTRAPAIR AND INTERPAIR CORRELATION ENERGY OF SOME FIRST ROW HYDRIDES
JUNGEN, M
AHLRICHS, R
THEORETICA CHIMICA ACTA, 1970, 17 (05): : 339 - &
[6] AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES .3. SECOND-ROW HYDRIDES
PULAY, P
MOLECULAR PHYSICS, 1971, 21 (02) : 329 - &
[7] AB-INITIO CALCULATION OF FORCE CONSTANTS, VIBRATIONAL FREQUENCIES, AND EQUILIBRIUM GEOMETRY OF HCP
BOTSCHWINA, P
PECUL, K
PREUSS, H
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1975, 30 (08): : 1015 - 1017
[8] Ab-initio calculations of small hydrides including electron correlation : II. Preliminary results for the CH4 ground state
Ahlrichs, R.
Kutzelnigg, W.
CHEMICAL PHYSICS LETTERS, 1968, 1 (13) : 651 - 654
[9] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .12. IONS CH+5 AND CH-5
DYCZMONS, V
KUTZELNIGG, W
THEORETICA CHIMICA ACTA, 1974, 33 (03): : 239 - 247
[10] AB-INITIO CALCULATIONS OF HARMONIC FORCE CONSTANTS .5. APPLICATION TO NATURAL EXPANSIONS
BISHOP, DM
MACIAS, A
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02): : 647 - &

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