ABINITIO CALCULATION INCLUDING ELECTRON CORRELATION OF STRUCTURE AND BINDING-ENERGY OF BH5 AND B2H7-

被引：53

作者：

HOHEISEL, C ^{[1
]}

KUTZELNIGG, W ^{[1
]}

机构：

[1] RUHR UNIV,LEHRSTUHL THEORET CHEM,BOCHUM,FED REP GER

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1975年 / 97卷 / 24期

关键词：

D O I：

10.1021/ja00857a005

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：6970 / 6975

页数：6

共 39 条

[1] AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638
[2] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES
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LISCHKA, H
STAEMMLER, V
KUTZELNIGG, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) : 1225 - 1234
[3] STRUCTURE OF BERYLLIUM BORON HYDRIDES BEBH5 AND BEB2H8
AHLRICHS, R
[J]. CHEMICAL PHYSICS LETTERS, 1973, 19 (02) : 174 - 178
[4] DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS
AHLRICHS, R
DRIESSLER, F
[J]. THEORETICA CHIMICA ACTA, 1975, 36 (04): : 275 - 287
[5] INFLUENCE OF ELECTRON CORRELATION ON REACTION ENERGIES - DIMERIZATION ENERGIES OF BH3 AND LIH
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1974, 35 (01): : 59 - 68
[6] PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM
AHLRICHS, R
KEIL, F
LISCHKA, H
KUTZELNIGG, W
STAEMMLER, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) : 455 - 463
[7] METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1974, 33 (02): : 157 - 167
[8] DIRECT CALCULATION OF APPROXIMATE NATURAL ORBITALS AND NATURAL EXPANSION COEFFICIENTS OF ATOMIC AND MOLECULAR ELECTRONIC WAVEFUNCTIONS .2. DECOUPLING OF PAIR EQUATIONS AND CALCULATION OF PAIR CORRELATION ENERGIES FOR BE AND LIH GROUND STATES
AHLRICHS, R
KUTZELNI.W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) : 1819 - &
[9] Ahlrichs R., UNPUBLISHED RESULTS
[10] AHLRICHS R, IN PRESS

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