Show simple item record

dc.contributor.authorFernández-Ramos, Antonio
dc.contributor.authorSmedarchina, Zorka
dc.contributor.authorSiebrand, Willem
dc.date.accessioned2018-06-20T11:23:50Z
dc.date.available2018-06-20T11:23:50Z
dc.date.issued2014-09-15
dc.identifier.citationFernández-Ramos, A., Smedarchina, Z., & Siebrand, W. (2014). Multidimensional Hamiltonian for tunneling with position-dependent mass. Physical Review E, 90(3). doi: 10.1103/physreve.90.033306
dc.identifier.issn2470-0045
dc.identifier.urihttp://hdl.handle.net/10347/16855
dc.description.abstractA multidimensional Hamiltonian for tunneling is formulated, based on the mode with imaginary frequency of the transition state as a reaction coordinate. To prepare it for diagonalization, it is transformed into a lower-dimension Hamiltonian by incorporating modes that move faster than the tunneling into a coordinate-dependent kinetic energy operator, for which a Hermitian form is chosen and tested for stability of the eigenvalues. After transformation to a three-dimensional form, which includes two normal modes strongly coupled to the tunneling mode, this Hamiltonian is diagonalized in terms of a basis set of harmonic oscillator functions centered at the transition state. This involves a sparse matrix which is easily partially diagonalized to yield tunneling splittings for the zero-point level and the two fundamental levels of the coupled modes. The method is tested on the well-known benchmark molecule malonaldehyde and a deuterium isotopomer, for which these splittings have been measured. Satisfactory agreement with experiment results is obtained
dc.language.isoeng
dc.publisherAPS Physics
dc.rights©2014 American Physical Society
dc.titleMultidimensional Hamiltonian for tunneling with position-dependent mass
dc.typeinfo:eu-repo/semantics/article
dc.identifier.DOI10.1103/PhysRevE.90.033306
dc.relation.publisherversionhttps://doi.org/10.1103/PhysRevE.90.033306
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.e-issn2470-0053
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física
dc.description.peerreviewedSI


Files in this item

application/pdf
Name: 2014_fernandez_physreve_multidimensional_hamiltonian.pdf
Size: 256.5 Kb
Format: PDF


Thumbnail

This item appears in the following Collection(s)

Show simple item record






Harvesters:Useful links:
Universidade de Santiago de Compostela | Teléfonos: +34 881 811 000 e +34 982 820 000 | Contact Us | Send Feedback