The hardness profile as a tool to detect spurious stationary points in the potential energy surface

DSpace/Manakin Repository

Show simple item record

dc.contributor.author Torrent Sucarrat, Miquel
dc.contributor.author Luis Luis, Josep Maria
dc.contributor.author Duran i Portas, Miquel
dc.contributor.author Solà i Puig, Miquel
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 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3227
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
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1742793
dc.relation.ispartof © Journal of Chemical Physics, 2004, vol. 120, núm. 23, p. 10914-10924
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Enllaços químics
dc.subject Models matemàtics
dc.subject Polarització (Electricitat)
dc.subject Chemical bonds
dc.subject Mathematical models
dc.subject Polarization (Electricity)
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.identifier.doi http://dx.doi.org/10.1063/1.1742793


Files in this item

 

Show simple item record

Related Items

Search DUGiDocs


Browse

My Account

Statistics

Impact

This file is restricted

The file you are attempting to access is a restricted file and requires credentials to view. Please login below to access the file.

  1. We will contact you via the email address you have provided us.