Gaussian-2 ab initio study of isomeric Cl{sub 2}O{sub 2} and Cl{sub 2}O{sub 2}{sup +} and their dissociation reactions

Journal Article · Thu Jan 09 00:00:00 EST 1997 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp962253d· OSTI ID:501925

Li, W K ^[1]; Ng, C Y ^[2]

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1. Chinese Univ. of Hong Kong (Hong Kong)
2. Ames Lab., IA (United States)

The energetics for Cl{sub 2}O{sub 2} isomers and their cations as well as the fragments of these species have been investigated at the Gaussian-2 level of ab initio theory. It is found that the calculated heats of formation and dissociation energies for Cl{sub 2}O{sub 2} and Cl{sub 2}O{sub 2}{sup +} isomers, as well as the ionization energies of the neutral species, are in good agreement with available experimental measurements. In addition, on the basis of these computational results, it may be concluded that both ClOOCl and ClOClO are formed in the dimerization of ClO. 23 refs., 3 tabs.

• OSTI ID: 501925
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 101, Issue 2; Other Information: PBD: 9 Jan 1997
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
99 MATHEMATICS
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MANAGEMENT
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66 PHYSICS
CHLORINE OXIDES
DISSOCIATION
DIMERIZATION
THEORETICAL DATA
CATIONS
MOLECULAR MODELS
FORMATION HEAT
IONIZATION POTENTIAL
CALCULATION METHODS