A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes

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Title:A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes
Creators:
Sheng, Yinghong
Leszczynski, Jerzy
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 3, pp. 489-508
Uncontrolled Keywords:<i>Ab initio</i> calculations, CCSD, DFT, Energy decomposition, Weak interaction, Dissociation energy, Rare gases complexes, MP2, Harmonic vibrational frequency

Abstract

The equilibrium geometries, harmonic vibrational frenquencies, and the dissociation energies of the OCH<sup>+</sup>-Rg (Rg = He, Ne, Ar, Kr, and Xe) complexes were calculated at the DFT, MP2, MP4, CCSD, and CCSD(T) levels of theory. In the lighter OCH<sup>+</sup>-Rg (Rg = He, Ne, Ar) rare gas complexes, the DFT and MP4 methods tend to produce longer Rg-H<sup>+</sup> distance than the CCSD(T) level value, and the CCSD-calculated Rg-H<sup>+</sup> bond lengths are slightly shorter. DFT method is not reliable to study weak interaction in the OCH<sup>+</sup>-He and OCH<sup>+</sup>-Ne complexes. A qualitative result can be obtained for OCH<sup>+</sup>-Ar complex by using the DFT method; however, a higher-level method using a larger basis set is required for the quantitative predictions. For heavier atom (Kr, Xe)-containing complexes, only the CCSD method predicted longer Rg-H<sup>+</sup> distance than that obtained at the CCSD(T) level. The DFT method can be applied to obtain the semiquantitative results. The relativistic effects are expected to have minor effect on the geometrical parameters, the H<sup>+</sup>-C stretching mode, and the dissociation energy. However, the dissociation energies are sensitive to the quality of the basis set. The nature of interaction between the OCH<sup>+</sup> ion and Rg atoms was also analyzed in terms of the interaction energy components. <p>

Title:A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes
Creators:
Sheng, Yinghong
Leszczynski, Jerzy
Uncontrolled Keywords:<i>Ab initio</i> calculations, CCSD, DFT, Energy decomposition, Weak interaction, Dissociation energy, Rare gases complexes, MP2, Harmonic vibrational frequency
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:68
Number:3
Page Range:pp. 489-508
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20030489UNSPECIFIED
ID Code:2070
Item Type:Article
Deposited On:06 Feb 2009 17:15
Last Modified:06 Feb 2009 16:15

Citation

Sheng, Yinghong; Leszczynski, Jerzy (2003) A Comprehensive Computational Study on OCH+-Rg (Rg = He, Ne, Ar, Kr, Xe) Complexes. Collection of Czechoslovak Chemical Communications, 68 (3). pp. 489-508. ISSN 0010-0765

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