The Diatomics-in-Molecules Method as a Means for Predicting Potential-Energy-Surface Topolology.A Case Study for the Reaction of C+ with O2

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Title:The Diatomics-in-Molecules Method as a Means for Predicting Potential-Energy-Surface Topolology.A Case Study for the Reaction of C+ with O2
Creators:
Polák, Rudolf
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 63, 9, pp. 1329-1342
Uncontrolled Keywords:<i>Ab initio</i> calculations, Energy correlation diagrams, Topology of potential energy surfaces, Valence bond structures, Diatomics-in-molecules method, Doublet and quartet states of (CO<sub>2</sub>)<sup>+</sup>

Abstract

Energy correlation diagrams constructed by means of a Diatomics-in-molecules model, based on the minimum basis of atomic states, indicate some unexpected features of the potential energy surfaces governing the C<sup>+</sup> + O<sub>2</sub> reaction. Confirmation of the early down-hill character of doublet surfaces and the presence of potential wells in <i>C</i><sub>2v </sub>configurations could rise new aspects of the dynamics and mechanism of the reaction, because it is believed that entrance channel effects are very important in this reaction.

Title:The Diatomics-in-Molecules Method as a Means for Predicting Potential-Energy-Surface Topolology.A Case Study for the Reaction of C+ with O2
Creators:
Polák, Rudolf
Uncontrolled Keywords:<i>Ab initio</i> calculations, Energy correlation diagrams, Topology of potential energy surfaces, Valence bond structures, Diatomics-in-molecules method, Doublet and quartet states of (CO<sub>2</sub>)<sup>+</sup>
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:63
Number:9
Page Range:pp. 1329-1342
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19981329UNSPECIFIED
ID Code:1384
Item Type:Article
Deposited On:06 Feb 2009 17:09
Last Modified:06 Feb 2009 16:09

Citation

Polák, Rudolf (1998) The Diatomics-in-Molecules Method as a Means for Predicting Potential-Energy-Surface Topolology.A Case Study for the Reaction of C+ with O2. Collection of Czechoslovak Chemical Communications, 63 (9). pp. 1329-1342. ISSN 0010-0765

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