NON-ORTHOGONAL PAIR THEORY OF MOLECULAR ELECTRONIC-STRUCTURE

被引：4

作者：

CARRINGTON, PJ

DOGGETT, G

机构：

[1] UNIV SHEFFIELD, CHEM DEPT, SHEFFIELD S37 HF, ENGLAND

[2] UNIV YORK, CHEM DEPT, HESLINGTON YO1 5DD, YORKSHIRE, ENGLAND

来源：

MOLECULAR PHYSICS | 1973年 / 26卷 / 03期

关键词：

D O I：

10.1080/00268977300101971

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：641 / 659

页数：19

共 36 条

[1] Ab-initio calculations of small hydrides including electron correlation : II. Preliminary results for the CH4 ground state [J].

Ahlrichs, R. ;

Kutzelnigg, W. .

CHEMICAL PHYSICS LETTERS, 1968, 1 (13) :651-654

[2] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. A STUDY OF MOLECULES BEH2, BE2H4 AND BE3H6 [J].

AHLRICHS, R .

THEORETICA CHIMICA ACTA, 1970, 17 (05) :348-&

[3] DIRECT CALCULATION OF APPROXIMATE NATURAL ORBITALS AND NATURAL EXPANSION COEFFICIENTS OF ATOMIC AND MOLECULAR ELECTRONIC WAVEFUNCTIONS .2. DECOUPLING OF PAIR EQUATIONS AND CALCULATION OF PAIR CORRELATION ENERGIES FOR BE AND LIH GROUND STATES [J].

AHLRICHS, R ;

KUTZELNI.W .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) :1819-&

[4] NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].

BENDER, CF ;

DAVIDSON, ER .

JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&

[5] TRANSPOSITION OF THEORIES DESCRIBING SUPERCONDUCTING SYSTEMS TO MOLECULAR SYSTEMS . METHOD OF BIORBITALS [J].

BRATOZ, S ;

DURAND, P .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (08) :2670-&

[6]

CARRINGTON PJ, 1971, THESIS U GLASGOW

[7] INTERACTION OF 2 ELECTRONIC SYSTEMS AT SHORT AND MEDIUM RANGE [J].

DACRE, PD ;

MCWEENY, R .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1970, 317 (1530) :435-&

[8] GROUND STATE WAVEFUNCTIONS OF SOME CONJUGATED CARBON COMPOUNDS - NPSO METHOD [J].

EMPEDOCLES, PB ;

LINNETT, JW .

THEORETICA CHIMICA ACTA, 1966, 4 (04) :377-+

[9] GF CALCULATION WITH MINIMAL AND EXTENDED BASIS SETS FOR H2O NH3 CH4 AND H2O2 [J].

FRANCHIN.PF ;

VERGANI, C .

THEORETICA CHIMICA ACTA, 1969, 13 (01) :46-&

[10]

Hagstrom S., 1968, INT J QUANTUM CHEM, V2, P89

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