English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/44234
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Title

Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids

AuthorsVila, Fernando D.; Andrade, Xavier; Rubio, Angel
Issue Date2010
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 133(3): 034111 (2010)
AbstractCalculations of the hyperpolarizability are typically much more difficult to converge with basis set size than the linear polarizability. In order to understand these convergence issues and hence obtain accurate ab initio values, we compare calculations of the static hyperpolarizability of the gas-phase chloroform molecule (CHCl3) using three different kinds of basis sets: Gaussian-type orbitals, numerical basis sets, and real-space grids. Although all of these methods can yield similar results, surprisingly large, diffuse basis sets are needed to achieve convergence to comparable values. These results are interpreted in terms of local polarizability and hyperpolarizability densities. We find that the hyperpolarizability is very sensitive to the molecular structure, and we also assess the significance of vibrational contributions and frequency dispersion.
Description10 páginas, 2 figuras, 10 tablas.-- et al.
Publisher version (URL)http://dx.doi.org/10.1063/1.3457362
URIhttp://hdl.handle.net/10261/44234
DOI10.1063/1.3457362
ISSN0021-9606
E-ISSN1089-7690
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
Vila_JCP_2010_610.pdf1,12 MBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.