TOPOLOGICAL STUDY OF REACTIVE POTENTIAL-ENERGY SURFACES FROM MODEL DIABATIC STATES COUPLED TO SURROUNDING MEDIA

Autor:	Gustavo A. Arteca, Orlando Tapia, Jean Pierre Rank
Rok vydání:	2007
Předmět:	Classical mechanics Computational Theory and Mathematics Chemistry Diabatic External field Physical and Theoretical Chemistry Topology Potential energy Topology (chemistry) Computer Science Applications
Zdroj:	Journal of Theoretical and Computational Chemistry. :869-883
ISSN:	1793-6888 0219-6336
DOI:	10.1142/s0219633607003350
Popis:	Reaction paths are studied with the help of diabatic potential-energy surfaces coupled in a generic external field. We show that all putative geometrical and topological features of two-dimensional (2D) potential-energy surfaces for an isomerization can be generated with a model consisting of strictly diabatic harmonic 2D wells coupled in a static (yet uniform) external field. For a large class of three-state models, we provide a phase diagram of possible topologies in the relevant parameter space for three-state models. By following the shift in diabatic electronic amplitudes (denoted by {|ck|2}) in coherent quantum states produced in the field, we assess whether the models within each phase can produce reaction paths visiting regions of configurational space that are structurally similar to the diabatic transition state.
Databáze:	OpenAIRE
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