ABINITIO CALCULATIONS AND IDEAL-GAS THERMODYNAMIC FUNCTIONS OF CYCLOPENTADIENE AND CYCLOPENTADIENE DERIVATIVES

被引：24

作者：

KARNI, M

OREF, I

BURCAT, A

机构：

[1] Department of Chemistry, Technion-Israel Institute of Technology

[2] Faculty of Aerospace Engineering, Technion-Israel Institute of Technology

来源：

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA | 1991年 / 20卷 / 04期

关键词：

CYCLOPENTADIENE; IDEAL GAS THERMODYNAMIC PROPERTIES; MOLECULAR ORBITAL CALCULATIONS; MOMENTS OF INERTIA;

D O I：

10.1063/1.555891

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Structures, frequencies and energies, ideal gas thermodynamic properties and values, have been calculated for cyclopentadiene, cyclopentadienols, and a number of radicals derived from them. The necessary molecular information for these calculations was found by ab-initio molecular orbital calculations. The geometries, vibrational frequencies and moments of inertia of 8 species are reported. In order to estimate the accuracy of the computations the molecular parameters were compared with known values reported in the literature whenever those were available.

引用

页码：665 / 683

页数：19

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