High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy

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Title:High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy
Creators:
Hobza, Pavel
Selzle, Heinrich L.
Schlag, Edward W.
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 57, 6, pp. 1186-1190

Abstract

High level <i>ab initio</i> calculations (up to MP4/DZ + (2<i>df</i>,2<i>p</i>)) on acetylene dimer permit the evaluation of a highly accurate stabilization energy of the dimer (5.9 kJ/mol) and hence serves as a test case for the error limit for lower level calculations. This error limit was employed to estimate the stabilization energy and enthalpy in the benzene dimer calculation. From this the theoretical value of formation enthalpy at 0 K (11.3 kJ/mol) is obtained which is larger than the corresponding experimental value (6.7 ± 2.1 kJ/mol).

Title:High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy
Creators:
Hobza, Pavel
Selzle, Heinrich L.
Schlag, Edward W.
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:57
Number:6
Page Range:pp. 1186-1190
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19921186UNSPECIFIED
ID Code:93
Item Type:Article
Deposited On:06 Feb 2009 16:39
Last Modified:06 Feb 2009 15:40

Citation

Hobza, Pavel; Selzle, Heinrich L.; Schlag, Edward W. (1992) High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy. Collection of Czechoslovak Chemical Communications, 57 (6). pp. 1186-1190. ISSN 0010-0765

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