ISOTROPIC COUPLING-CONSTANT FOR THE NITROGEN ATOM FROM CORRELATED CALCULATIONS BASED ON SPIN-UNRESTRICTED WAVE-FUNCTIONS

被引：10

作者：

CARMICHAEL, I

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 01期

关键词：

D O I：

10.1063/1.459459

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：863 / 864

页数：2

共 7 条

[1] ISOTROPIC COUPLING-CONSTANTS FOR THE ATOMS B-F FROM CORRELATED CALCULATIONS BASED ON SPIN-UNRESTRICTED WAVE-FUNCTIONS
CARMICHAEL, I
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (01): : 190 - 193
[2] SPIN-UNRESTRICTED APSG-WAVE FUNCTIONS AND ITS APPLICATION TO CALCULATION OF 13C-1H UNCLEAR SPIN COUPLING-CONSTANTS
PEINEL, G
KLOPPER, D
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1974, 37 (1-2): : 31 - 37
[3] EVALUATION OF S-2 FOR CORRELATED WAVE-FUNCTIONS AND SPIN PROJECTION OF UNRESTRICTED MOLLER-PLESSET PERTURBATION-THEORY
CHEN, W
SCHLEGEL, HB
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (07): : 5957 - 5968
[4] STUDY OF CONTACT-TERM CONTRIBUTION TO HYPERFINE STRUCTURE OBTAINED FROM SPIN-UNRESTRICTED HARTREE-FOCK WAVE FUNCTIONS
BAGUS, PS
LIU, B
SCHAEFER, HF
PHYSICAL REVIEW A-GENERAL PHYSICS, 1970, 2 (03): : 555 - &
[5] Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory
Giner, Emmanuel
Tenti, Lorenzo
Angeli, Celestino
Ferre, Nicolas
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (02) : 475 - 487
[6] GEOMETRY AND FORCE CONSTANT DETERMINATION FROM CORRELATED WAVE-FUNCTIONS FOR POLYATOMIC-MOLECULES - GROUND-STATES OF H2O AND CH2
MCLAUGHLIN, DR
SCHAEFER, HF
BENDER, CF
THEORETICA CHIMICA ACTA, 1972, 25 (04): : 352 - +
[7] GENERALIZATIONS OF THE DIRECT CL METHOD BASED ON THE GRAPHICAL UNITARY GROUP-APPROACH .1. SINGLE REPLACEMENTS FROM A COMPLETE CL ROOT FUNCTION OF ANY SPIN, 1ST ORDER WAVE-FUNCTIONS
SIEGBAHN, EM
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (12): : 5391 - 5397

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