ABINITIO STUDIES OF 1,3-SIGMATROPIC REARRANGEMENTS - EFFECT OF BASIS SET AND ELECTRON CORRELATION

被引：65

作者：

RODWELL, WR

BOUMA, WJ

RADOM, L

机构：

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1980年 / 18卷 / 01期

关键词：

D O I：

10.1002/qua.560180117

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：107 / 116

页数：10

共 21 条

[1]

ADENEY P, J AM CHEM SOC

[2]

AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638

[3] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].

AHLRICHS, R ;

LISCHKA, H ;

STAEMMLER, V ;

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234

[4] PNO-CEPA CALCULATION OF COLLINEAR POTENTIAL-ENERGY BARRIERS FOR THERMONEUTRAL EXCHANGE-REACTIONS [J].

BOTSCHWINA, P ;

MEYER, W .

CHEMICAL PHYSICS, 1977, 20 (01) :43-52

[5] NITROSOACETALDEHYDE AND ITS ENOL AND OXIME ISOMERS - THEORETICAL INVESTIGATION OF AN ASYMMETRIC 1,5-SIGMATROPIC HYDROGEN SHIFT [J].

BOUMA, WJ ;

RADOM, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (13) :3487-3490

[6] ABINITIO MOLECULAR-ORBITAL STUDIES OF SIGMATROPIC REARRANGEMENTS [J].

BOUMA, WJ ;

VINCENT, MA ;

RADOM, L .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (06) :767-777

[7] VINYL ALCOHOL - STABLE MOLECULE [J].

BOUMA, WJ ;

POPPINGER, D ;

RADOM, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) :6443-6444

[8]

BOUMA WJ, THEOR CHIM ACTA

[9] 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-+

[10] APPROXIMATION OF D-TYPE AND F-TYPE ORBITALS BY SPHERICAL GAUSSIAN FUNCTIONS [J].

DRIESSLER, F ;

AHLRICHS, R .

CHEMICAL PHYSICS LETTERS, 1973, 23 (04) :571-574

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