Intermolecular Interactions in the (CO2)2, N2-CO2 and CO-CO2 Complexes

[img]PDF - Authorized users only
Language: English
101Kb
Title:Intermolecular Interactions in the (CO2)2, N2-CO2 and CO-CO2 Complexes
Creators:
Fišer, Jiří
Boublík, Tomáš
Polák, Rudolf
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 69, 1, pp. 177-188
Uncontrolled Keywords:<i>Ab initio</i> calculations, (CO<sub>2</sub>)<sub>2</sub>, N<sub>2</sub>-CO<sub>2</sub> and CO-CO<sub>2</sub> complexes, Interaction energy, Van der Waals complexes, Potential energy surfaces, CCSD(T)

Abstract

Interaction energies of the most stable structures of the title complexes are calculated using the supermolecule CCSD(T) and MP4 methods and aug-cc-pV<i>X</i>Z (<i>X</i> = D, T, Q) basis sets extended by a set of midbond functions centered in the middle of the intermolecular bond. Geometrical parameters for these structures are in very good agreement with experimental data. <p>

Title:Intermolecular Interactions in the (CO2)2, N2-CO2 and CO-CO2 Complexes
Creators:
Fišer, Jiří
Boublík, Tomáš
Polák, Rudolf
Uncontrolled Keywords:<i>Ab initio</i> calculations, (CO<sub>2</sub>)<sub>2</sub>, N<sub>2</sub>-CO<sub>2</sub> and CO-CO<sub>2</sub> complexes, Interaction energy, Van der Waals complexes, Potential energy surfaces, CCSD(T)
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:69
Number:1
Page Range:pp. 177-188
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20040177UNSPECIFIED
ID Code:2202
Item Type:Article
Deposited On:06 Feb 2009 17:16
Last Modified:06 Feb 2009 16:16

Citation

Fišer, Jiří; Boublík, Tomáš; Polák, Rudolf (2004) Intermolecular Interactions in the (CO2)2, N2-CO2 and CO-CO2 Complexes. Collection of Czechoslovak Chemical Communications, 69 (1). pp. 177-188. ISSN 0010-0765

Repository Staff Only: item control page