Calculation of HO2 density of states on three potential energy surfaces

Zhang, H and Smith, SC (2010) Calculation of HO2 density of states on three potential energy surfaces. Journal of Theoretical and Computational Chemistry, 9 3: 653-665. doi:10.1142/S0219633610005918


Author Zhang, H
Smith, SC
Title Calculation of HO2 density of states on three potential energy surfaces
Formatted title
Calculation of HO2 density of states on three potential energy surfaces
Journal name Journal of Theoretical and Computational Chemistry   Check publisher's open access policy
ISSN 0219-6336
1793-6888
Publication date 2010-06
Sub-type Article (original research)
DOI 10.1142/S0219633610005918
Volume 9
Issue 3
Start page 653
End page 665
Total pages 13
Place of publication Hackensack, NJ, U.S.A.
Publisher World Scientific Publishing
Collection year 2011
Language eng
Formatted abstract
Density of states (DOS) in both bound and unimolecular dissociation regime for HO2 system have been calculated quantum mechanically by Lanczos homogeneous filter diagonalization (LHFD) method. Three potential energy surfaces are explored and the results are contrasted for the total angular momentum J = 0 density of states. While two ab initio potential energy surfaces (PESs) (TU PES, J Chem Phys, 115:3621 and XXZLG PES, J Chem Phys 122:244) produce the DOSs which are in fairly good agreement, the semi-empirical double many-body expansion (DMBE) IV PES (J Phys Chem 94:8073) generates the much higher DOSs in higher energy range. The quantum mechanical DOSs are also compared with Troe et al.'s results from harmonic density, semiclassical density and their early density of states on the same TU ab initio surface.
© 2010 World Scientific Publishing Company.

Keyword Density of states
HO2
LHFD method
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2011 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Sun, 15 Aug 2010, 00:03:17 EST