Publication: Simulations of liquid ammonia based on the combined Quantum Mechanical/Molecular Mechanical (QM/MM) approach
3
Issued Date
2006-04-13
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ISSN
10895639
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2-s2.0-33646254144
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Physical Chemistry A. Vol.110, No.14 (2006), 4924-4929
Suggested Citation
Anan Tongraar, Teerakiat Kerdcharoen, Supot Hannongbua Simulations of liquid ammonia based on the combined Quantum Mechanical/Molecular Mechanical (QM/MM) approach. Journal of Physical Chemistry A. Vol.110, No.14 (2006), 4924-4929. doi:10.1021/jp057342h Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/23166
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Title
Simulations of liquid ammonia based on the combined Quantum Mechanical/Molecular Mechanical (QM/MM) approach
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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.