STRUCTURAL AND ENERGETIC PREDICTIONS FOR ANIONS FROM A MODIFIED HARTREE-FOCK PROCEDURE

被引：17

作者：

POPPINGER, D

RADOM, L

机构：

[1] UNIV ERLANGEN NURNBERG, INST ORGAN CHEM, D-8520 ERLANGEN, FED REP GER

[2] AUSTRALIAN NATL UNIV, RES SCH CHEM, CANBERRA 2600, ACT, AUSTRALIA

来源：

CHEMICAL PHYSICS | 1978年 / 30卷 / 03期

关键词：

D O I：

10.1016/0301-0104(78)87013-X

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：415 / 422

页数：8

共 23 条

[1] HARTREE-FOCK THEORY FOR NEGATIVE-IONS [J].

AHLRICHS, R .

CHEMICAL PHYSICS LETTERS, 1975, 34 (03) :570-574

[2] ATOMIC NEGATIVE IONS [J].

CLEMENTI, E ;

MCLEAN, AD .

PHYSICAL REVIEW A-GENERAL PHYSICS, 1964, 133 (2A) :A419-&

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[4] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION [J].

HEHRE, WJ ;

DITCHFIELD, R ;

RADOM, L ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) :4796-+

[5]

HEHRE WJ, 1977, MODERN THEORETICAL C

[6]

LATHAN WA, 1974, PROGR PHYS ORG CHEM, V11, P175

[7] DISCUSSION ON HARTREE-FOCK APPROXIMATION [J].

LYKOS, P ;

NESBET ;

SINANOGLU ;

SLATER ;

PRATT, GW ;

DELBRUCK ;

LOWDIN ;

HARRIS, GM .

REVIEWS OF MODERN PHYSICS, 1963, 35 (03) :496-&

[8] GAS-PHASE ACIDITY OF MONOSUBSTITUTED PHENOLS [J].

MCIVER, RT ;

SILVERS, JH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (25) :8462-8464

[9] THERMOCHEMISTRY OF ALIPHATIC-ALCOHOLS DETERMINED BY GAS-PHASE IONIC EQUILIBRIA [J].

MCIVER, RT ;

MILLER, JS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (13) :4323-4325

[10] SYMMETRY DILEMMA IN ALL-ELECTRON MO THEORY OF ALLYL RADICAL [J].

MCKELVEY, J ;

HEHRE, WJ .

MOLECULAR PHYSICS, 1973, 25 (04) :983-984

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