SELF-CONSISTENT PERTURBATION THEORY .I. FINITEPERTURBATION METHODS

被引：590

作者：

POPLE, JA

MCIVER, JW

OSTLUND, NS

机构：

[1] Department of Chemistry, Carnegie-Mellon University, Pittsburgh

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 49卷 / 07期

关键词：

D O I：

10.1063/1.1670536

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 general method is proposed for quantum-mechanical study of physical properties of molecules involving polarization or distortion of the electronic structure. This consists of the calculation of self-consistent molecular orbital wavefunctions (single determinants) in the presence of small .but finite perturbations. The general theory of such methods is presented together with a preliminary discussion of numerical error.

引用

页码：2960 / +

共 21 条

[1] HARTREE-FOCK EQUATIONS WITH A PERTURBING FIELD [J].

ALLEN, LC .

PHYSICAL REVIEW, 1960, 118 (01) :167-175

[2] Electric polarizability of polyatomic molecules [J].

Arrigrini, G. P. ;

Maestro, M. ;

Moccia, R. .

CHEMICAL PHYSICS LETTERS, 1967, 1 (05) :242-245

[3]

Cohen H. D., 1965, J CHEM PHYS, V43, P534

[4] ELECTRIC-DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .2. ISOELECTRONIC 2-AND 4-ELECTRON SERIES [J].

COHEN, HD .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10P1) :3558-&

[5] ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .3. ISOELECTRONIC 10-ELECTRON SERIES [J].

COHEN, HD .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (01) :10-&

[6] THE ELECTRONIC STRUCTURE OF CONJUGATED SYSTEMS .2. UNSATURATED HYDROCARBONS AND THEIR HETERO-DERIVATIVES [J].

COULSON, CA ;

LONGUETHIGGINS, HC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1947, 192 (1028) :16-32

[7] THE ELECTRONIC STRUCTURE OF CONJUGATED SYSTEMS .1. GENERAL THEORY [J].

COULSON, CA ;

LONGUETHIGGINS, HC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1947, 191 (1024) :39-60

[8] THE ELECTRONIC STRUCTURE OF CONJUGATED SYSTEMS - PART-III AND PART-IV .3. BOND ORDERS IN UNSATURATED MOLECULES [J].

COULSON, CA ;

LONGUETHIGGINS, HC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1948, 193 (1035) :447-464

[9] ATOMIC POLARIZABILITIES AND SHIELDING FACTORS [J].

DALGARNO, A .

ADVANCES IN PHYSICS, 1962, 11 (44) :281-315

[10]

FEYNMAN RP, 1939, PHYS REV, V41, P721

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