FROZEN ORBITAL EFFECTS IN THE COMPUTATION OF EXCITATION-ENERGIES OF THE IRON ATOM

被引：13

作者：

PELISSIER, M ^{[1
]}

DAVIDSON, ER ^{[1
]}

机构：

[1] UNIV WASHINGTON,DEPT CHEM,SEATTLE,WA 98195

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1984年 / 25卷 / 03期

关键词：

D O I：

10.1002/qua.560250304

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：483 / 491

页数：9

共 20 条

[1] ELECTRONIC-STRUCTURE OF TRANSITION-METAL HYDRIDES - NIH AND PDH [J].

BAGUS, PS ;

BJORKMAN, C .

PHYSICAL REVIEW A, 1981, 23 (02) :461-472

[2] ON THE NATURE OF THE BONDING IN CU2 [J].

BAUSCHLICHER, CW ;

WALCH, SP .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6015-6017

[3] ON CORRELATION IN THE 1ST ROW TRANSITION-METAL ATOMS [J].

BAUSCHLICHER, CW ;

WALCH, SP ;

PARTIDGE, H .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (02) :1033-1039

[4] VALENCE CORRELATION IN THE S2DN, SDN+1, AND DN+2 STATES OF THE 1ST-ROW TRANSITION-METAL ATOMS [J].

BOTCH, BH ;

DUNNING, TH ;

HARRISON, JF .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (07) :3466-3476

[5]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[6] SYMMETRY-BREAKING AND IONIZATION FROM THE 3D SHELL AND 4S SHELL IN COPPER CLUSTERS [J].

COX, PA ;

BENARD, M ;

VEILLARD, A .

CHEMICAL PHYSICS LETTERS, 1982, 87 (02) :159-161

[7]

Davidson E., 1974, WORLD QUANTUM CHEM, P17

[8] SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY [J].

DAVIDSON, ER .

CHEMICAL PHYSICS LETTERS, 1973, 21 (03) :565-567

[9] AN APPROXIMATION TO FROZEN NATURAL ORBITALS THROUGH THE USE OF THE HARTREE-FOCK EXCHANGE POTENTIAL [J].

FELLER, D ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3977-3979

[10] THE SEXTUPLE BOND OF CR-2 [J].

GOODGAME, MM ;

GODDARD, WA .

JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (03) :215-217

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