Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO
dc.contributor.author
dc.date.accessioned
2019-05-07T09:49:58Z
dc.date.available
2019-05-07T09:49:58Z
dc.date.issued
2016-02-26
dc.identifier.issn
0021-9606
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dc.description.abstract
For the computation of rovibrational levels and their spectroscopic intensities, the Eckart conditions are essential to achieve the optimal separation between rotation and vibration. Dymarsky and Kudin [J. Chem. Phys. 122, 124103 (2005)] proposed a procedure for a simplified calculation of the Eckart rotation matrix. In the present work, we have adapted their approach to obtain a kinetic energy operator in curvilinear coordinates using a numerical but exact procedure without resorting to finite differences. Furthermore, we have modified this approach for the study of molecular systems with several minima, for which several Eckart reference geometries are required. The HONO molecular system has been used to show the efficiency of our implementation. Using the Eckart conditions with multi-reference geometries allows for a calculation of the rotational levels as well as frequencies and intensities of the infrared spectra of both HONO isomers with a single calculation
dc.format.extent
1 p.
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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics (AIP)
dc.relation
info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/
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Versió postprint del document publicat a: https://doi.org/10.1063/1.4942172
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© Journal of Chemical Physics, 2016, vol. 144, núm. 8, p. 084116-084116-13
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Articles publicats (D-Q)
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Tots els drets reservats
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Lauvergnat, David Luis Luis, Josep Maria Kirtman, Bernard Reis, Heribert Nauts, André 2016 Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO Journal of Chemical Physics 144 8 084116 084116-13
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dc.title
Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO
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info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
026355
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dc.type.peerreviewed
peer-reviewed
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dc.identifier.eissn
1089-7690