THEORETICAL-STUDY OF STRUCTURES AND ENERGIES OF ACETYLENE, ETHYLENE, AND VINYL RADICAL AND CATION

被引：110

作者：

CURTISS, LA ^{[1
]}

POPLE, JA ^{[1
]}

机构：

[1] CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 88卷 / 12期

关键词：

D O I：

10.1063/1.454303

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：7405 / 7409

页数：5

共 20 条

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[3] THEORETICAL THERMOCHEMISTRY .4. IONIZATION ENERGIES AND PROTON AFFINITIES OF AHN SPECIES (A = LI TO B AND NA TO AL) - GEOMETRIES AND ENTHALPIES OF FORMATION OF THEIR CATIONS
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[4] MOLECULAR-ORBITAL PREDICTIONS OF THE VIBRATIONAL FREQUENCIES OF SOME MOLECULAR-IONS
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[5] ABINITIO CALCULATION OF THE TRANSITION-STATE PROPERTIES AND ADDITION RATE CONSTANTS FOR H + C2H2 AND SELECTED ISOTOPIC ANALOGS
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[6] VISIBLE ELECTRONIC ABSORPTION-SPECTRUM OF VINYL RADICAL
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[J]. CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1983, 61 (05): : 993 - 995
[7] A MEASUREMENT OF THE LOW-ENERGY STEREOSTRUCTURE OF PROTONATED ACETYLENE, C2H3+
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ZAJFMAN, D
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (12) : 7487 - 7488
[8] KRISHNAN R, 1981, J AM CHEM SOC, V103, P5649
[9] THE CLASSICAL AND NONCLASSICAL FORMS OF PROTONATED ACETYLENE, C2H3+ - STRUCTURES, VIBRATIONAL FREQUENCIES, AND INFRARED INTENSITIES FROM EXPLICITLY CORRELATED WAVE-FUNCTIONS
LEE, TJ
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (06) : 3437 - 3443
[10] A CAS SCF CI STUDY OF THE HYDROGEN MIGRATION POTENTIAL IN PROTONATED ACETYLENE, C2H3+
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[J]. CHEMICAL PHYSICS LETTERS, 1987, 139 (05) : 407 - 416

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