Activated complexes XHH, HXH, HXX, XHX (X  F, Cl), twisted C2H4 and CH5. Ab initio SCF 4-31G calculations of force constants of C2H4 and CH5, and CNDO/S calculations of electronic transition energies-Reference-Cited by-同舟云学术

Activated complexes XHH, HXH, HXX, XHX (X  F, Cl), twisted C2H4 and CH5. Ab initio SCF 4-31G calculations of force constants of C2H4 and CH5, and CNDO/S calculations of electronic transition energies

Published:1979-01 Issue: Volume:54 Page:247-255
ISSN:0022-2860
Container-title:Journal of Molecular Structure
language:en
Short-container-title:Journal of Molecular Structure

Author:

Čársky Petr,Zahradník Rudolf

Publisher

Elsevier BV

Subject

Inorganic Chemistry,Organic Chemistry,Spectroscopy,Analytical Chemistry

Reference27 articles.

1. Potential Energy Surface Including Electron Correlation for the Chemical F + H2 → FH + H I. Preliminary Surface

2. Potential Energy Surface Including Electron Correlation for F + H 2 → FH + H: Refined Linear Surface

3. Accurate characterization of the transition state geometry for the HF+H′→H+H′F reaction

4. PNO-CEPA calculation of collinear potential energy barriers for thermoneutral exchange reactions

5. On the H+F2→HF+F reaction. An ab initio potential energy surface

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1. Classical trajectory studies of the unimolecular decomposition of the 2‐chloroethyl radical;The Journal of Chemical Physics;1990-09-15

2. A comparative study of potential energy surfaces for CH3+H2↔CH4+H;The Journal of Chemical Physics;1987-12-15

3. The Representation and use of Potential Energy Surfaces in the Wide Vicinity of a Reaction Path for Dynamics Calculations on Polyatomic Reactions;The Theory of Chemical Reaction Dynamics;1986

4. Theoretical study of hydrogen abstraction reactions CH4 + R ? CH3 + HR, geometrical, energetical and kinetical aspects;Theoretica Chimica Acta;1984

5. A theoretical study of deuterium isotope effects in the reactions molecular hydrogen + methyl and atomic hydrogen + methane;The Journal of Physical Chemistry;1984-01