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https://hdl.handle.net/10316/5046
Title: | Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics | Authors: | Varandas, A. J. C. | Issue Date: | 2007 | Citation: | Chemical Physics Letters. 439:4-6 (2007) 386-392 | Abstract: | By expressing an unknown state in terms of a complete set, a simple scheme for approximate quantization of the continuous vibrational-rotational energy distributions that are obtained from quasi-classical trajectory calculations is suggested. The problem of zero-point energy leakage is also revisited, and the new method tested on the prototype O + OH and H + D2 reactions. | URI: | https://hdl.handle.net/10316/5046 | DOI: | 10.1016/j.cplett.2007.03.090 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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