ONE-CENTER INTEGRALS OF THE EXACT EFFECTIVE VALENCE SHELL HAMILTONIAN - EMPIRICAL-ANALYSIS FOR ATOMS

被引：16

作者：

YEAGER, DL

SHEPPARD, MG

FREED, KF

机构：

[1] UNIV CHICAGO,JAMES FRANCK INST,CHICAGO,IL 60637

[2] UNIV CHICAGO,DEPT CHEM,CHICAGO,IL 60637

[3] TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1980年 / 102卷 / 04期

关键词：

D O I：

10.1021/ja00524a009

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：1270 / 1277

页数：8

共 14 条

[1] ABINITIO CALCULATION OF ONE-CENTER INTEGRALS OF SEMI-EMPIRICAL THEORIES OF VALENCE
FREED, KF
SUN, H
ISRAEL JOURNAL OF CHEMISTRY, 1980, 19 (1-4) : 99 - 108
[2] VALENCE-SHELL CORRELATION CALCULATION OF THE CO MOLECULE IN ONE-CENTER EXPANSION
SMEYERS, YG
OTTO, P
LADIK, J
CIZEK, J
STEINBORN, EO
CHEMICAL PHYSICS LETTERS, 1986, 126 (3-4) : 314 - 316
[3] NONINTEGRAL SLATER-ORBITAL CALCULATIONS .1. ONE-CENTER INTEGRALS, APPLICATIONS TO ATOMS
ALLOUCHE, A
THEORETICA CHIMICA ACTA, 1974, 34 (01): : 79 - 83
[4] ANALYSIS OF EXACT VALENCE SHELL HAMILTONIAN - NONCLASSICAL TERMS AND MOLECULAR BASED PARAMETERS
IWATA, S
FREED, KF
CHEMICAL PHYSICS LETTERS, 1976, 38 (03) : 425 - 431
[5] DETERMINATION OF SLATER-CONDON AND TREES PARAMETERS IN TERMS OF THE EXACT EFFECTIVE VALENCE SHELL HAMILTONIAN
OLEKSIK, JJ
FREED, KF
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03): : 1396 - 1403
[6] Relativistic effective valence shell Hamiltonian method: Excitation and ionization energies of heavy metal atoms
Chaudhuri, RK
Freed, KF
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (20):
[7] ANALYSIS OF THE TRUE PARAMETERS IN THE CORRELATED EFFECTIVE VALENCE SHELL HAMILTONIAN OF LI-I AND COMPARISON WITH SEMIEMPIRICAL PARAMETERS
TAKADA, T
FREED, KF
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07): : 3253 - 3264
[8] ESTIMATION OF THE EFFECTIVE ON-SITE ONE-CENTER COULOMB REPULSION ENERGY U IN MIXED-VALENCE CS2SBCL6
PRASSIDES, K
DAY, P
INORGANIC CHEMISTRY, 1985, 24 (07) : 1109 - 1110
[9] TEST OF TRANSFERABILITY IN THE EXACT EFFECTIVE VALENCE SHELL HAMILTONIAN OF QUASI-DEGENERATE MANY-BODY PERTURBATION-THEORY - O-2+ CALCULATION FROM O-2 EFFECTIVE HAMILTONIAN
OLEKSIK, JJ
TAKADA, T
FREED, KF
CHEMICAL PHYSICS LETTERS, 1985, 113 (03) : 249 - 252
[10] 1ST PRINCIPLES TEST OF TRANSFERABILITY HYPOTHESIS OF SEMI-EMPIRICAL THEORIES USING CORRELATED ABINITIO EFFECTIVE VALENCE SHELL HAMILTONIAN METHODS
SUN, H
SHEPPARD, MG
FREED, KF
HERMAN, MF
CHEMICAL PHYSICS LETTERS, 1981, 77 (03) : 555 - 561

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