A SIMPLE SCHEME OF ESTIMATING SUBSTITUTION OR SUBSTITUENT EFFECTS IN THE ABINITIO MO METHOD BASED ON THE SHIFT OPERATOR

被引：25

作者：

KOGA, N

MOROKUMA, K

机构：

[1] Institute for Molecular Science, Okazaki, 444, Myodaiji

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 172卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(90)85396-T

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：

A simple scheme for changing the Coulomb integral of a chosen orbital in the ab initio method is proposed based on the energy shift operator. The scheme, compatible with the energy derivatives, provides a simple procedure for estimating substitution or substituent effects on the structure, energy and other electronic properties. © 1990.

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页码：243 / 248

页数：6

相关论文

共 11 条

[1] ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1. [J].

BONIFACIC, V ;

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2779-2786

[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].

FRANCL, MM ;

PIETRO, WJ ;

HEHRE, WJ ;

BINKLEY, JS ;

GORDON, MS ;

DEFREES, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665

[3]

FRISCH MJ, 1984, GAUSSIAN 86

[4] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].

HARIHARA.PC ;

POPLE, JA .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222

[5]

HAY PJ, 1985, J CHEM PHYS, V82, P270, DOI 10.1063/1.448799

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

[8]

HEHRE WJ, 1986, AB INITIO MOL ORBITA, P345

[9] ABINITIO EFFECTIVE CORE POTENTIALS - REDUCTION OF ALL-ELECTRON MOLECULAR-STRUCTURE CALCULATIONS TO CALCULATIONS INVOLVING ONLY VALENCE-ELECTRONS [J].

KAHN, LR ;

BAYBUTT, P ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) :3826-3853

[10] THE ANOMERIC EFFECT WITH CENTRAL ATOMS OTHER THAN CARBON .1. STRONG-INTERACTIONS BETWEEN NONBONDED SUBSTITUENTS IN POLYFLUORINATED 1ST-ROW AND 2ND-ROW HYDRIDES [J].

REED, AE ;

SCHLEYER, PV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (24) :7362-7373