Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5281
Title: Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation
Authors: Varandas, A. J. C. 
Abreu, P. E. 
Issue Date: 1998
Citation: Chemical Physics Letters. 293:3-4 (1998) 261-269
Abstract: We have carried out a test dynamics study of the prototype exchange reaction by running quasi-classical trajectories [`]on-the-fly' using ab initio correlated energies which have been previously corrected semiempirically by the double many-body expansion plus scaling of the external correlation method to account for size-limitations of the one-electron basis set and configuration interaction expansion. The method is general and gives results in agreement with conventional trajectory calculations carried out on the accurate double many-body expansion potential energy surface for .
URI: http://hdl.handle.net/10316/5281
DOI: 10.1016/S0009-2614(98)00755-6
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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