Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules

Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules

2011 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 33(2012), 1 vom: 05. Jan., Seite 60-5
1. Verfasser: Ootani, Yusuke (VerfasserIn)
Weitere Verfasser: Taketsugu, Tetsuya
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2012
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Malondialdehyde 4Y8F71G49Q Ammonia 7664-41-7
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520 |a An ab initio molecular dynamics approach is combined with the semiclassical tunneling method of Makri and Miller, which is applied to estimations of tunneling splitting in the umbrella inversion of ammonia and the intramolecular hydrogen transfer in malonaldehyde. In the application to malonaldehyde, effects of multidimensionality are examined by assigning quantum zero-point energies only to significant vibrational modes and changing the amount of energy given to other degrees of freedom. The calculated tunneling splitting values are in good agreement with the corresponding experimental values for both molecules 
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