HARTREE-FOCK CALCULATION OF THE ELECTRONIC-STRUCTURE OF A CU+ IMPURITY IN NACL

被引：58

作者：

WINTER, NW

PITZER, RM

TEMPLE, DK

机构：

[1] OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210

[2] UNIV CALIF LAWRENCE LIVERMORE NATL LAB,DEPT APPL SCI,LIVERMORE,CA 94550

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 87卷 / 05期

关键词：

D O I：

10.1063/1.453082

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：2945 / 2953

页数：9

相关论文

共 34 条

[1] EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4
AVERILL, FW
ELLIS, DE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) : 6412 - 6418
[2] ELECTRONIC-STRUCTURE OF THE CU+ IMPURITY CENTER IN SODIUM-CHLORIDE
CHERMETTE, H
PEDRINI, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (04) : 1869 - 1875
[3] MSX-ALPHA CALCULATION OF ADIABATIC POTENTIAL-ENERGY SURFACES OF CU+ IN SODIUM-CHLORIDE LATTICE IN THE A1G SUBSPACE - INCIDENCE OF THE COPPER CHLORINE DISTANCE OF THE ELECTRONIC-STRUCTURE
CHERMETTE, H
PEDRINI, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (05) : 2460 - 2465
[4] IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS
CHRISTIANSEN, PA
LEE, YS
PITZER, KS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) : 4445 - 4450
[5] GROUND AND EXCITED-STATES OF NE2 AND NE+2 .1. POTENTIAL CURVES WITH AND WITHOUT SPIN-ORBIT-COUPLING
COHEN, JS
SCHNEIDER, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (08) : 3230 - 3239
[6] Dunning Jr T. H., 1976, MODERN THEORETICAL C
[7] THEORY OF TRANSITION-METAL COMPLEXES - UNRESTRICTED HARTREE-FOCK MOLECULAR-ORBITAL METHOD AND ITS APPLICATION TO KNIF3
ELLIS, DE
FREEMAN, AJ
ROS, P
[J]. PHYSICAL REVIEW, 1968, 176 (02): : 688 - &
[8] On the stability of certain heteropolar crystals
Evjen, HM
[J]. PHYSICAL REVIEW, 1932, 39 (04): : 675 - 687
[9] Ewald PP, 1921, ANN PHYS-BERLIN, V64, P253
[10] FRANK FC, 1950, PHILOS MAG, V41, P1287

← 1 2 3 4 →