ABINITIO MOLECULAR-ORBITAL CALCULATIONS ON THE INTERCONVERSION OF ALLENE AND PROPYNE CATION RADICALS AND THE MECHANISM FOR HYDROGEN LOSS FROM C3H4+.

被引：33

作者：

FRENKING, G

SCHWARZ, H

机构：

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES | 1983年 / 52卷 / 2-3期

关键词：

D O I：

10.1016/0020-7381(83)85034-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

引用

页码：131 / 138

页数：8

共 21 条

[1]

APELOIG Y, J AM CHEM SOC

[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[3] GROUND-STATES OF MOLECULES .39. MNDO RESULTS FOR MOLECULES CONTAINING HYDROGEN, CARBON, NITROGEN, AND OXYGEN [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4907-4917

[4]

DEWAR MJS, 1977, J AM CHEM SOC, V99, P4889

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].

FRANCL, MM ;

PIETRO, WJ ;

HEHRE, WJ ;

BINKLEY, JS ;

GORDON, MS ;

DEFREES, DJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665

[6]

FRENKING G, 1982, Z NATURFORSCH B, V37, P1602

[7] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].

HARIHARA.PC ;

POPLE, JA .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222

[8]

Herron J. T., 1977, J PHYS CHEM REF DATA, V6, P1

[9]

KOHLER HJ, 1978, J AM CHEM SOC, V100, P5279

[10]

KORMONICKI A, 1980, QH04 NATL RES COMP C, V1

← 1 2 3 →