Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10270
Title: Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2
Authors: Caridade, P. J. S. B. 
Poveda, L. A. 
Rodrigues, S. P. J. 
Varandas, A. J. C. 
Issue Date: 22-Feb-2007
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 111:7 (2007) 1172-1178
Abstract: A single-sheeted double many-body expansion potential energy surface is reported for the lowest doublet state of HN2 by fitting additional multireference configuration interaction energies in the N···NH channel. A stratified analysis of the root-mean-squared error indicates an accuracy superior to that achieved for the previously reported form. Detailed dynamical tests are also performed for the N + NH reaction using both the quasi-classical trajectory method and the capture theory, and the results are compared with available empirical data. The vibrational resonances of the HN2 metastable radical are also calculated and compared with previous theoretical predictions.
URI: http://hdl.handle.net/10316/10270
ISSN: 1089-5639
DOI: 10.1021/jp066898h
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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