POPULATION ANALYSIS BASED ON OCCUPATION NUMBERS OF MODIFIED ATOMIC ORBITALS (MAOS)

被引：281

作者：

HEINZMANN, R ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE, INST PHYS CHEM & ELEKTROCHEM, D-7500 KARLSRUHE, GERMANY

来源：

THEORETICA CHIMICA ACTA | 1976年 / 42卷 / 01期

关键词：

D O I：

10.1007/BF00548289

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：33 / 45

页数：13

共 18 条

[1] THEORETICAL DEVELOPMENT OF A VIRIAL RELATIONSHIP FOR SPATIALLY DEFINED FRAGMENTS OF MOLECULAR SYSTEMS [J].

BADER, RFW ;

BEDDALL, PM ;

PESLAK, J .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (02) :557-566

[2] NATURE OF CHEMICAL BOND IN LITHIUM HYDRIDE AND HYDROGEN FLUORIDE [J].

BADER, RFW ;

HENNEKER, WH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (02) :280-&

[3]

CHRISTOF.RE, 1971, CHEM PHYS LETT, V8, P4, DOI 10.1016/0009-2614(71)80561-4

[4] ELECTRONIC POPULATION ANALYSIS OF MOLECULAR WAVEFUNCTIONS [J].

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (09) :3320-&

[5]

Del Re G., 1974, ADV QUANTUM CHEM, V8, P95

[6]

Feinberg M., 1970, ADV QUANTUM CHEM, V5, P27

[7]

HUZINAGA S, 1971, APPROXIMATE ATOMIC F, P44106

[8] NEW DEFINITION OF ATOMIC CHARGES IN MOLECULES [J].

JUG, K .

THEORETICA CHIMICA ACTA, 1973, 31 (01) :63-73

[9] ON THE NON-ORTHOGONALITY PROBLEM CONNECTED WITH THE USE OF ATOMIC WAVE FUNCTIONS IN THE THEORY OF MOLECULES AND CRYSTALS [J].

LOWDIN, PO .

JOURNAL OF CHEMICAL PHYSICS, 1950, 18 (03) :365-375

[10] SOME RECENT ADVANCES IN DENSITY MATRIX THEORY [J].

MCWEENY, R .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :335-369

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