A NEW ONE-ELECTRON MODEL FOR EXTENDED HUCKEL TYPE MOLECULAR-ORBITAL CALCULATIONS - LINKAGE OF EMBEDDED ATOMIC FIELDS

被引：4

作者：

IRIE, R

机构：

来源：

THEORETICA CHIMICA ACTA | 1986年 / 70卷 / 04期

关键词：

D O I：

10.1007/BF00534232

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：239 / 252

页数：14

共 46 条

[31] MOLECULAR ONE-ELECTRON INTEGRALS OVER SLATER-TYPE ATOMIC ORBITALS AND IRREGULAR SOLID SPHERICAL HARMONICS
STEINBORN, EO
RUEDENBERG, K
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1972, 6 (03) : 413 - +
[32] APPLICATIONS OF FOURIER-TRANSFORMS IN MOLECULAR-ORBITAL THEORY - CALCULATION OF OPTICAL-PROPERTIES AND TABLES OF 2-CENTER ONE-ELECTRON INTEGRALS
AVERY, J
COOK, M
THEORETICA CHIMICA ACTA, 1974, 35 (02): : 99 - 111
[33] SIGMA-FACTORIZATION METHOD - A NEW DEVELOPMENT OF MOLECULAR-ORBITAL THEORIES BASED ON ONE-CENTER APPROXIMATION OF ATOMIC AND MOLECULAR DENSITIES
NIUKKANEN, AW
GRIBOV, LA
THEORETICA CHIMICA ACTA, 1983, 62 (05): : 443 - 460
[34] A MODEL STUDY OF THE GROWTH OF CRYSTALS CONSISTING OF A SMALL NUMBER OF METAL ATOMS BY THE HUCKEL MOLECULAR-ORBITAL METHOD .1. ADDITION OF ONE ATOM TO SMALL CRYSTALS
DELINESHEV, SP
BLIZNAKOV, GM
CRYSTAL RESEARCH AND TECHNOLOGY, 1982, 17 (09) : 1051 - 1059
[35] Distributed basis sets of s-type gaussian functions for molecular electronic structure calculations: Applications of the gaussian cell model to one-electron polycentric linear molecular systems
Wilson, S
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1996, 60 (01) : 47 - 57
[36] FREE-ELECTRON MOLECULAR-ORBITAL CALCULATIONS FOR INORGANIC SYSTEMS .1. AN ELECTRON ON A SPHERE MODEL FOR TETRASULPHUR TETRANITRIDE AND FTR TETRA-ARSENIC TETRASULPHIDE
CHAPMAN, D
WADDINGTON, TC
TRANSACTIONS OF THE FARADAY SOCIETY, 1962, 58 (477): : 1679 - &
[37] THE MOLECULAR-ORBITAL CONSTRAINED ELECTRON-DIFFRACTION (MOCED) STRUCTURAL MODEL OF QUADRICYCLANE DETERMINED BY ELECTRON-DIFFRACTION COMBINED WITH ABINITIO CALCULATIONS OF POTENTIAL AND GEOMETRICAL PARAMETERS
DOMS, L
GEISE, HJ
VANALSENOY, C
VANDENENDEN, L
SCHAFER, L
JOURNAL OF MOLECULAR STRUCTURE, 1985, 129 (3-4) : 299 - 314
[38] A NEW MODEL OF IONIC TRANSPORT FOR SINGLE-ALKALI AND MIXED-ALKALI OXIDE GLASSES BASED ON ABINITIO MOLECULAR-ORBITAL CALCULATIONS
UCHINO, T
SAKKA, T
OGATA, Y
IWASAKI, M
JOURNAL OF NON-CRYSTALLINE SOLIDS, 1992, 146 (01) : 26 - 42
[39] EXTREMELY COMPACT FORMULAS FOR MOLECULAR 2-CENTER ONE-ELECTRON INTEGRALS AND COULOMB INTEGRALS OVER SLATER-TYPE ATOMIC ORBITALS
FILTER, E
STEINBORN, EO
PHYSICAL REVIEW A, 1978, 18 (01): : 1 - 11
[40] SYNTHESIS AND REACTIVITY INVESTIGATION OF IRIDIUM MALEONITRILEDITHIOLATE COMPLEXES - REDOX STUDIES AND EXTENDED HUCKEL MOLECULAR-ORBITAL CALCULATIONS ON CP-ASTERISK-IRL(MNT) (WHERE L=PME(3), PPH(3), CN-T-BU)
YANG, K
DON, MJ
SHARMA, DK
BOTT, SG
RICHMOND, MG
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1995, 495 (1-2) : 61 - 69

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