DUGiDocsThe hardness profile as a tool to detect spurious stationary points in the potential energy surface
dc.contributor.author
dc.date.accessioned
2011-02-08T11:51:30Z
dc.date.available
2010-12-14T12:56:05Z
2011-02-08T11:51:30Z
dc.date.issued
2004
dc.identifier.citation
Torrent-Sucarrat, M., Luis, J.M., Duran, M., i Solà, M. (2004). The hardness profile as a tool to detect spurious stationary points in the potential energy surface. Journal of Chemical Physics, 120 (23), 10914-10924. Recuperat 8 febrer 2011,a http://link.aip.org/link/JCPSA6/v120/i23/p10914/s1
dc.identifier.issn
0021-9606
dc.identifier.uri
dc.description.abstract
The energy and hardness profile for a series of inter and intramolecular conformational changes at several levels of calculation were computed. The hardness profiles were found to be calculated as the difference between the vertical ionization potential and electron affinity. The hardness profile shows the correct number of stationary points independently of the basis set and methodology used. It was found that the hardness profiles can be used to check the reliability of the energy profiles for those chemical system
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1742793
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© Journal of Chemical Physics, 2004, vol. 120, núm. 23, p. 10914-10924
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
The hardness profile as a tool to detect spurious stationary points in the potential energy surface
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.idgrec
002886
dc.identifier.eissn
1089-7690