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Efficient methods and practical guidelines for simulating isotope effects.

Abstract:

The shift in chemical equilibria due to isotope substitution is frequently exploited to obtain insight into a wide variety of chemical and physical processes. It is a purely quantum mechanical effect, which can be computed exactly using simulations based on the path integral formalism. Here we discuss how these techniques can be made dramatically more efficient, and how they ultimately outperform quasi-harmonic approximations to treat quantum liquids not only in terms of accuracy, but also in...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1063/1.4772676

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Publisher:
American Institute of Physics Publisher's website
Journal:
The Journal of chemical physics Journal website
Volume:
138
Issue:
1
Pages:
014112
Publication date:
2013-01-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:6c6a7042-4db2-4aa4-9632-703f126f2037
Source identifiers:
358099
Local pid:
pubs:358099
Language:
English
Keywords:

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