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Luis Luis, Josep Maria
Duran i Portas, Miquel AndrÃ©s, JosÃ© LuÃs 

An analytic method to evaluate nuclear contributions to electrical properties of polyatomic molecules is presented. Such contributions control changes induced by an electric field on equilibrium geometry (nuclear relaxation contribution) and vibrational motion (vibrational contribution) of a molecular system. Expressions to compute the nuclear contributions have been derived from a power series expansion of the potential energy. These contributions to the electrical properties are given in terms of energy derivatives with respect to normal coordinates, electric field intensity or both. Only one calculation of such derivatives at the fieldfree equilibrium geometry is required. To show the useful efficiency of the analytical evaluation of electrical properties (the socalled AEEP method), results for calculations on water and pyridine at the SCF/TZ2P and the MP2/TZ2P levels of theory are reported. The results obtained are compared with previous theoretical calculations and with experimental values  
http://hdl.handle.net/2072/101682  
eng  
American Institute of Physics  
Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics  
AnÃ lisi numÃ¨rica
Camps elÃ¨ctrics DinÃ mica molecular Electric fields Molecular dynamics Numerical analysis 

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules  
info:eurepo/semantics/article  
Recercat 