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Title: Simulations of liquid ammonia based on the combined Quantum Mechanical/Molecular Mechanical (QM/MM) approach
Authors: Anan Tongraar
Teerakiat Kerdcharoen
Supot Hannongbua
Suranaree University of Technology
Mahidol University
Chulalongkorn University
Keywords: Chemistry
Issue Date: 13-Apr-2006
Citation: Journal of Physical Chemistry A. Vol.110, No.14 (2006), 4924-4929
Abstract: Two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, namely, HF/MM and B3LYP/MM, have been performed to investigate the local structure and dynamics of liquid ammonia. The most interesting region, a sphere containing a central reference molecule and all its nearest surrounding molecules (first coordination shell), was treated by the Hartree-Fock (HF) and hybrid density functional B3LYP methods, whereas the rest of the system was described by the classical pair potentials. On the basis of both HF and B3LYP methods, it is observed that the hydrogen bonding in this peculiar liquid is weak. The structure and dynamics of this liquid are suggested to be determined by the steric packing effects, rather than by the directional hydrogen bonding interactions. Compared to previous empirical as well as Car-Parrinello (CP) molecular dynamics studies, our QM/MM simulations provide detailed information that is in better agreement with experimental data. © 2006 American Chemical Society.
ISSN: 10895639
Appears in Collections:Scopus 2006-2010

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