MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION

被引：1093

作者：

HEHRE, WJ

DITCHFIELD, R

RADOM, L

POPLE, JA

机构：

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1970年 / 92卷 / 16期

关键词：

D O I：

10.1021/ja00719a006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：4796 / +

页数：1

共 9 条

[1] 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-+

[2]

DITCHFIELD R, IN PRESS

[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] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .3. AB-INITIO STUDIES OF CHARGE DISTRIBUTION USING A MINIMAL SLATER-TYPE BASIS [J].

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (08) :2191-+

[5]

HEHRE WJ, IN PRESS

[6] SELF-CONSISTENT MOLECULAR ORBITAL METHODS .5. AB-INITIO CALCULATION EQUILIBRIUM GEOMETRIES AND QUADRATIC FORCE CONSTANTS [J].

NEWTON, MD ;

LATHAN, WA ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (08) :4064-&

[7] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY [J].

ROOTHAAN, CCJ .

REVIEWS OF MODERN PHYSICS, 1951, 23 (02) :69-89

[8] HEATS OF REACTION FROM SELF-CONSISTENT FIELD ENERGIES OF CLOSED-SHELL MOLECULES [J].

SNYDER, LC ;

BASCH, H .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (09) :2189-&

[9] HEATS OF REACTION FROM HARTREE-FOCK ENERGIES OF CLOSED-SHELL MOLECULES [J].

SNYDER, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (09) :3602-&

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