Publication:
What is the solvation number of Na<sup>+</sup> in ammonia? An Ab initio QM/MM molecular dynamics study

Issued Date

2000-08-03

Resource Type

Article

ISSN

10895639

Other identifier(s)

2-s2.0-0034245798

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Journal of Physical Chemistry A. Vol.104, No.30 (2000), 7073-7078

Suggested Citation

Teerakiat Kerdcharoen, Bernd M. Rode What is the solvation number of Na<sup>+</sup> in ammonia? An Ab initio QM/MM molecular dynamics study. Journal of Physical Chemistry A. Vol.104, No.30 (2000), 7073-7078. Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/25914

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Title

What is the solvation number of Na<sup>+</sup> in ammonia? An Ab initio QM/MM molecular dynamics study

Author(s)

Teerakiat Kerdcharoen
 Bernd M. Rode

Other Contributor(s)

Mahidol University
 University of Innsbruck

Abstract

An ab initio molecular dynamics simulation based on combined quantum mechanical and molecular mechanical (QM/MM) potential was performed for Na+ in liquid ammonia. With this approach, many-body interactions that are very significant in determining the solvation number are modeled accurately by quantum mechanics. The method appears to resolve the discrepancy between many simulations that have predicted solvation numbers between 5 and 9. Although the solvation number of 5 obtained from our QM/MM simulation has not yet been confirmed by the experimental data, a detailed analysis of the simulation results together with a comparison of previous studies on known systems justifies this prediction. © 2000 American Chemical Society.

Keyword(s)

Chemistry

Availability

URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/25914

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Scopus 1991-2000