THE C-LI BOND IN METHYLLITHIUM - BINDING-ENERGY AND IONIC CHARACTER

被引：39

作者：

SCHIFFER, H ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE, LEHRSTUHL THEORET CHEM, D-7500 KARLSRUHE, GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1986年 / 124卷 / 02期

关键词：

D O I：

10.1016/0009-2614(86)85138-7

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：172 / 176

页数：5

共 20 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2] IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205 [J].

AHLRICHS, R ;

BOHM, HJ ;

EHRHARDT, C ;

SCHARF, P ;

SCHIFFER, H ;

LISCHKA, H ;

SCHINDLER, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (03) :200-208

[3] THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2 [J].

AHLRICHS, R ;

SCHARF, P ;

JANKOWSKI, K .

CHEMICAL PHYSICS, 1985, 98 (03) :381-386

[4]

[Anonymous], COMMUNICATION

[5] THE IMPACT OF HIGHER POLARIZATION BASIS-SETS ON MOLECULAR ABINITIO RESULTS .3. THE GROUND-STATE OF CL-2 IN COMPARISON WITH OTHER DIATOMICS [J].

BECHERER, R ;

AHLRICHS, R .

CHEMICAL PHYSICS, 1985, 99 (03) :389-395

[6] CONSTRUCTION OF SOME MOLECULAR ORBITALS TO BE APPROXIMATELY INVARIANT FOR CHANGES FROM ONE MOLECULE TO ANOTHER [J].

BOYS, SF .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :296-299

[7] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION [J].

DRIESSLER, F ;

AHLRICHS, R ;

STAEMMLER, V ;

KUTZELNIGG, W .

THEORETICA CHIMICA ACTA, 1973, 30 (04) :315-326

[8] POPULATION ANALYSIS BASED ON OCCUPATION NUMBERS .2. RELATIONSHIP BETWEEN SHARED ELECTRON NUMBERS AND BOND-ENERGIES AND CHARACTERIZATION OF HYPERVALENT CONTRIBUTIONS [J].

EHRHARDT, C ;

AHLRICHS, R .

THEORETICA CHIMICA ACTA, 1985, 68 (03) :231-245

[9] EFFECTS OF BASIS SET AND CONFIGURATION-INTERACTION ON THE ELECTRONIC-STRUCTURE OF METHYLLITHIUM, WITH COMMENTS ON THE NATURE OF THE C-LI BOND [J].

GRAHAM, GD ;

MARYNICK, DS ;

LIPSCOMB, WN .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (14) :4572-4578

[10]

Herzberg G., 1979, MOL SPECTRA MOL STRU, VIV

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