Communication: Isotopic effects on tunneling motions in the water trimer

We present results of ring polymer molecular dynamics simulations that shed light on the effects of nuclear quantum fluctuations on tunneling motions in cyclic [H2O]3 and [D2O]3, at the representative temperature of T = 75 K. In particular, we focus attention on free energies associated with two key...

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Detalles Bibliográficos
Autores principales: Videla, P.E., Rossky, P.J., Laria, D.
Formato: JOUR
Materias:
Dangling bonds
Free energy
Hydrogen bonds
Molecules
Quantum electronics
Characteristic time
Isotopic effects
Molecular dynamics simulations
Quantum fluctuation
Transition state approximations
Tunneling effects
Tunneling motion
Zero-point energies
Molecular dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v144_n6_p_Videla
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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