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A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction.

Abstract:

The inclusion of Quantum Mechanical (QM) effects such as zero point energy (ZPE) and tunneling in simulations of chemical reactions, especially in the case of light atom transfer, is an important problem in computational chemistry. In this respect, the hydrogen exchange reaction and its isotopic variants constitute an excellent benchmark for the assessment of approximate QM methods. In particular, the recently developed ring polymer molecular dynamics (RPMD) technique has been demonstrated to...

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Publication status:
Published

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Publisher copy:
10.1039/c2cp44364c

Authors


Suleimanov, YV More by this author
de Tudela, RP More by this author
Jambrina, PG More by this author
Castillo, JF More by this author
Sáez-Rábanos, V More by this author
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Journal:
Physical chemistry chemical physics : PCCP
Volume:
15
Issue:
10
Pages:
3655-3665
Publication date:
2013-03-05
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
URN:
uuid:9e17a877-be88-4acf-b0a8-8979e4a82820
Source identifiers:
384118
Local pid:
pubs:384118
Language:
English

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