Quantum Monte Carlo simulations of selected ammonia clusters (n = 2-5): Isotope effects on the ground state of typical hydrogen bonded systems

Curotto, E. and Mella, Massimo 2010. Quantum Monte Carlo simulations of selected ammonia clusters (n = 2-5): Isotope effects on the ground state of typical hydrogen bonded systems. Journal of Chemical Physics 133 (21) , 214301. 10.1063/1.3506027

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Abstract

Variational Monte Carlo, diffusion Monte Carlo, and stereographic projection path integral simulations are performed on eight selected species from the (NH3)n, (ND3)n, (NH2D)n, and (NH3)n − 1(ND3) clusters. Each monomer is treated as a rigid body with the rotation spaces mapped by the stereographic projection coordinates. We compare the energy obtained from path integral simulations at several low temperatures with those obtained by diffusion Monte Carlo, for two dimers, and we find that at 4 K, the fully deuterated dimer energy is in excellent agreement with the ground state energy of the same. The ground state wavefunction for the (NH3)2 − 5 clusters is predominantly localized in the global minimum of the potential energy. In all simulations of mixed isotopic substitutions, we find that the heavier isotope is almost exclusively the participant in the hydrogen bond.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	ammonia, ground states, hydrogen bonds, isotope effects, molecular clusters, molecular configurations, Monte Carlo methods, potential energy surfaces, rotational states, variational techniques
Additional Information:	16 pp. Pdf uploaded in accordance with publisher's policy at http://www.sherpa.ac.uk/romeo/issn/0021-9606/ (accessed 21/02/2014).
Publisher:	American Institute of Physics
ISSN:	0021-9606
Date of First Compliant Deposit:	30 March 2016
Last Modified:	06 May 2023 22:22
URI:	https://orca.cardiff.ac.uk/id/eprint/22144

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