MOLECULAR CALCULATIONS .3. A MODIFICATION OF THE NAIVE SEMIEMPIRICAL MO METHOD

被引：31

作者：

GOODMAN, L

SHULL, H

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1955年 / 23卷 / 01期

关键词：

D O I：

10.1063/1.1740559

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

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页码：33 / 43

页数：11

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[21] LCAO SELF-CONSISTENT FIELD CALCULATION OF THE PI-ELECTRON ENERGY LEVELS OF CIS-1,3-BUTADIENE AND TRANS-1,3-BUTADIENE
PARR, RG
MULLIKEN, RS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1950, 18 (10) : 1338 - 1346
[22] MOLECULAR ORBITAL CALCULATIONS OF VIBRATIONAL FORCE CONSTANTS .1. ETHYLENE
PARR, RG
CRAWFORD, BL
[J]. JOURNAL OF CHEMICAL PHYSICS, 1948, 16 (05) : 526 - 532
[23] MOLECULAR ORBITAL THEORY AND THE NEAR ULTRAVIOLET ABSORPTION SPECTRUM OF MONO-SUBSTITUTED BENZENES .4. THE PHENYL HALIDES AND THE INDUCTIVE EFFECT
ROBERTSON, WW
MATSEN, FA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1950, 72 (11) : 5252 - 5256
[24] CALCULATIONS OF THE LOWER EXCITED LEVELS OF BENZENE
ROOTHAAN, CCJ
PARR, RG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1949, 17 (10) : 1001 - 1001
[25] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY
ROOTHAAN, CCJ
[J]. REVIEWS OF MODERN PHYSICS, 1951, 23 (02) : 69 - 89
[26] The near ultraviolet absorption of substituted benzenes
Sklar, AL
[J]. JOURNAL OF CHEMICAL PHYSICS, 1939, 7 (12) : 984 - 993
[27] WHELAND G, 1936, J AM CHEM SOC, V57, P2086
[28] A quantum mechanical investigation of the orientation of substituents in aromatic molecules
Wheland, GW
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1942, 64 : 900 - 908