An Efficient and Accurate Formalism for the Treatment of Large Amplitude Intramolecular Motion

We propose a general approach to describe large amplitude motions (LAM) with multiple degrees of freedom (DOF) in molecules or reaction intermediates, which is useful for the computation of thermochemical or kinetic data. The kinetic part of the LAM Lagrangian is derived using a Z-matrix internal co...

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Detalles Bibliográficos
Autores principales: Reinisch, Guillaume, Miki, Kenji, Vignoles, Gérard L., Wong, Bryan M., Simmons, Chris S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2012
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3419465/
https://www.ncbi.nlm.nih.gov/pubmed/22904694
http://dx.doi.org/10.1021/ct300278x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3419465/
https://www.ncbi.nlm.nih.gov/pubmed/22904694
http://dx.doi.org/10.1021/ct300278x

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