THE CALCULATION OF 2-ELECTRON PROPERTIES FROM MULTIPLE-SCATTERING X-ALPHA WAVEFUNCTIONS

被引：15

作者：

COOK, M

KARPLUS, M

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1981年 / 84卷 / 03期

关键词：

D O I：

10.1016/0009-2614(81)80409-5

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：565 / 570

页数：6

共 24 条

[1] SINGLET-TRIPLET SPLITTINGS AS OBTAINED FROM X-ALPHA-SCATTERED WAVE METHOD - THEORETICAL-ANALYSIS [J].

BAGUS, PS ;

BENNETT, BI .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (01) :143-148

[2] XALPHA MULTIPLE-SCATTERING CALCULATIONS ON COPPER PORPHINE [J].

CASE, DA ;

KARPLUS, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) :6182-6194

[3] APPLICATION OF CHI-ALPHA MULTIPLE-SCATTERING THEORY TO PLANAR ORGANIC-MOLECULES - ONE-ELECTRON PROPERTIES AND IONIZATION-POTENTIALS OF BENZENE, PYRIDINE, PYRAZINE, PYRROLE, AND IMIDAZOLE [J].

CASE, DA ;

COOK, M ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (07) :3294-3313

[4] CALCULATION OF ONE-ELECTRON PROPERTIES FROM X-ALPHA MULTIPLE-SCATTERING WAVEFUNCTIONS [J].

CASE, DA ;

KARPLUS, M .

CHEMICAL PHYSICS LETTERS, 1976, 39 (01) :33-38

[5] TOTAL ENERGY IN MULTIPLE-SCATTERING FORMALISM - APPLICATION TO WATER MOLECULE [J].

CONNOLLY, JW ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5529-&

[6]

CONNOLLY JWD, 1977, MODERN THEORETICAL A, V7, P105

[7] CALCULATION OF ONE-ELECTRON PROPERTIES OF LIH FROM X-ALPHA MULTIPLE-SCATTERING WAVE-FUNCTIONS [J].

COOK, M ;

KARPLUS, M .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :7-19

[8] GEOMETRIES AND ENERGIES OF EXCITED-STATES OF O-3 FROM ABINITIO POTENTIAL-ENERGY SURFACES [J].

HAY, PJ ;

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (05) :2290-2303

[9] MULTIPLE-SCATTERING METHOD BASED ON OVERLAPPING ATOMIC SPHERES WITH APPLICATION TO TCNQ MOLECULE [J].

HERMAN, F ;

WILLIAMS, AR ;

JOHNSON, KH .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (09) :3508-3522

[10] STRUCTURE OF OZONE FROM THE MICROWAVE SPECTRUM BETWEEN 9000-MC AND 45000-MC [J].

HUGHES, RH .

JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (01) :131-138

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