MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .14. EQUILIBRIUM GEOMETRIES AND ENERGIES OF LOW-LYING EXCITED-STATES

被引：54
作者：
DITCHFIE.R
DELBENE, J
POPLE, JA
机构：
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1972年 / 94卷 / 14期
关键词：
D O I：
10.1021/ja00769a002
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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页码：4806 / &
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共 33 条
[1]   QUANTUM THEORY OF STRUCTURE AND DYNAMICS [J].
ALLEN, LC .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1969, 20 :315-+
[2]   ELECTRONIC STATES OF AMIDE GROUP [J].
BASCH, H ;
ROBIN, MB ;
KUEBLER, NA .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) :1201-&
[3]   INTERPRETATION OF OPEN-SHELL SCF CALCULATIONS ON T AND V STATES OF ETHYLENE [J].
BASCH, H ;
MCKOY, V .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (05) :1628-&
[4]  
BASCH H, 1968, J CHEM PHYS, V49, P4007
[5]  
BRAND JCD, 1956, J CHEM SOC
[6]   COMBINED SCF AND CI METHOD FOR CALCULATION OF ELECTRONICALLY EXCITED STATES MOLECULES - POTENTIAL CURVES FOR LOW-LYING STATES OF FORMALDEHYDE [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (04) :1368-+
[7]   DETERMINATION OF MOLECULAR STRUCTURES FROM GROUND STATE ROTATIONAL CONSTANTS [J].
COSTAIN, CC .
JOURNAL OF CHEMICAL PHYSICS, 1958, 29 (04) :864-874
[8]   THE SPECTRUM AND STRUCTURE OF THE HNO MOLECULE [J].
DALBY, FW .
CANADIAN JOURNAL OF PHYSICS, 1958, 36 (10) :1336-&
[9]  
DELBENE JE, 1971, J CHEM PHYS, V55, P2236, DOI 10.1063/1.1676398
[10]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
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