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https://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: | https://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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file7d804a422cf444248205edcf20a39d00.pdf | 242.89 kB | Adobe PDF | View/Open |
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