AB-INITIO CALCULATIONS ON VALENCE-SHELL MOLECULAR-ORBITALS

被引：19

作者：

MURRELL, JN ^{[1
]}

VINCENT, IG ^{[1
]}

机构：

[1] UNIV SUSSEX,SCH MOLEC SCI,BRIGHTON BN1 9QJ,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1975年 / 71卷

关键词：

D O I：

10.1039/f29757100890

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：890 / 901

页数：12

共 23 条

[1] GROUND STATES OF SIGMA-BONDED MOLECULES .4. MINDO METHOD AND ITS APPLICATION TO HYDROCARBONS [J].

BAIRD, NC ;

DEWAR, MJS .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1262-&

[2] MOLECULAR ORBITAL CALCULATIONS ON TRANSITION ELEMENT COMPOUNDS .3. MCZDO STUDIES OF PERMANGANATE AND CHROMATE [J].

BROWN, RD ;

JAMES, BH ;

ODWYER, MF .

THEORETICA CHIMICA ACTA, 1970, 17 (05) :362-&

[3] MOLECULAR ORBITAL CALCULATIONS ON TRANSITION ELEMENT COMPOUNDS .2. CNDO TYPE STUDIES OF PERMANGANATE AND CHROMATE [J].

BROWN, RD ;

JAMES, BH ;

MCQUADE, TJV ;

ODWYER, MF .

THEORETICA CHIMICA ACTA, 1970, 17 (04) :279-&

[4] ELECTRONIC ENERGIES AND ELECTRONIC STRUCTURES OF FLUOROMETHANES [J].

BRUNDLE, CR ;

ROBIN, MB ;

BASCH, H .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (06) :2196-&

[5] CURRENT METHODS IN MO THEORY FOR INORGANIC SYSTEMS AND THEIR FUTURE DEVELOPMENT - INTERPRETATIVE REVIEW [J].

BURTON, PG .

COORDINATION CHEMISTRY REVIEWS, 1974, 12 (01) :37-71

[6] INDO MO CALCULATIONS FOR FIRST ROW TRANSITION-METAL COMPLEXES [J].

CLACK, DW .

MOLECULAR PHYSICS, 1974, 27 (06) :1513-1519

[7] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].

CLEMENTI, E ;

RAIMONDI, DL .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&

[8] METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS [J].

GUEST, MF ;

SAUNDERS, VR .

MOLECULAR PHYSICS, 1974, 28 (03) :819-828

[9]

GUEST MM, COMMUNICATION

[10] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .4. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ORBITALS - EXTENSION TO SECOND-ROW MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (05) :2769-+

← 1 2 3 →