SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .8. MOLECULAR STUDIES WITH LEAST ENERGY MINIMAL ATOMIC ORBITALS

被引：34

作者：

HEHRE, WJ

DITCHFIE.R

POPLE, JA

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1970年 / 53卷 / 03期

关键词：

D O I：

10.1063/1.1674159

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：932 / &

共 12 条

[1] QUANTUM THEORY OF STRUCTURE AND DYNAMICS [J].

ALLEN, LC .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1969, 20 :315-+

[2] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .6. ENERGY OPTIMIZED GAUSSIAN ATOMIC ORBITALS [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5001-+

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[4] 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-+

[5] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1. [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) :1833-1840

[6] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .4. BONDING AND ANTIBONDING IN LCAO AND VALENCE-BOND THEORIES [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (12) :2343-2346

[7] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .2. OVERLAP POPULATIONS, BOND ORDERS, AND COVALENT BOND ENERGIES [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) :1841-1846

[8] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .3. EFFECTS OF HYBRIDIZATION ON OVERLAP AND GROSS AO POPULATIONS [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (12) :2338-2342

[9] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .1. SUBSTITUENT EFFECTS AND DIPOLE MOMENTS [J].

POPLE, JA ;

GORDON, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (17) :4253-&

[10] SELF-CONSISTENT ORBITALS FOR RADICALS [J].

POPLE, JA ;

NESBET, RK .

JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (03) :571-572

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