THE PREDICTION OF NUCLEAR-QUADRUPOLE MOMENTS FROM ABINITIO QUANTUM CHEMICAL STUDIES ON SMALL MOLECULES .1. THE ELECTRIC-FIELD GRADIENTS AT THE N-14 AND H-2 NUCLEI IN N-2, NO, NO+, CN, CN-, HCN, HNC, AND NH3

被引：92

作者：

CUMMINS, PL ^{[1
]}

BACKSKAY, GB ^{[1
]}

HUSH, NS ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, INST PHYS CHEM & ELECTROCHEM, D-7500 KARLSRUHE, GERMANY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 12期

关键词：

D O I：

10.1063/1.452390

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：6908 / 6917

页数：10

相关论文

共 76 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL
AHLRICHS, R
SCHARF, P
EHRHARDT, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) : 890 - 898
[2] MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS
AHLRICHS, R
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) : 31 - 45
[3] IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205
AHLRICHS, R
BOHM, HJ
EHRHARDT, C
SCHARF, P
SCHIFFER, H
LISCHKA, H
SCHINDLER, M
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) : 200 - 208
[4] AHLRICHS R, 1983, METHODS COMPUTATIONA
[5] MOLECULAR-PROPERTIES FROM PERTURBATION-THEORY - A UNIFIED TREATMENT OF ENERGY DERIVATIVES
ALMLOF, J
TAYLOR, PR
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 27 (06) : 743 - 768
[6] ALMLOF J, 1974, USIP7409 U STOCKH RE
[7] ALMLOF J, 1972, USIP7219 U STOCKH RE
[8] SCF AND CI CALCULATIONS OF THE ONE-ELECTRON PROPERTIES, POLARIZABILITIES AND POLARIZABILITY DERIVATIVES OF THE NITROGEN MOLECULE
AMOS, RD
[J]. MOLECULAR PHYSICS, 1980, 39 (01) : 1 - 14
[9] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS
BACSKAY, GB
[J]. CHEMICAL PHYSICS, 1981, 61 (03) : 385 - 404
[10] Bendtsen J., 1974, Journal of Raman Spectroscopy, V2, P133, DOI 10.1002/jrs.1250020204

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