Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Addition of polarization and diffuse functions to the LANL2DZ basis set for p-block elements
Autore:
Check, CE; Faust, TO; Bailey, JM; Wright, BJ; Gilbert, TM; Sunderlin, LS;
Indirizzi:
No Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA No Illinois Univ De Kalb IL USA 60115 em & Biochem, De Kalb, IL 60115 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 34, volume: 105, anno: 2001,
pagine: 8111 - 8116
SICI:
1089-5639(20010830)105:34<8111:AOPADF>2.0.ZU;2-3
Fonte:
ISI
Lingua:
ENG
Soggetto:
EFFECTIVE CORE POTENTIALS; CENTRAL ATOM X=P; GTO BASIS-SETS; X = F; ELECTRON-AFFINITIES; AB-INITIO; VIBRATIONAL FREQUENCIES; PHOTOELECTRON-SPECTROSCOPY; HYPERVALENT COMPOUNDS; TRIFLUORIDE ION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
55
Recensione:
Indirizzi per estratti:
Indirizzo: Gilbert, TM No Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA No Illinois Univ De Kalb IL USA 60115 , De Kalb, IL 60115 USA
Citazione:
C.E. Check et al., "Addition of polarization and diffuse functions to the LANL2DZ basis set for p-block elements", J PHYS CH A, 105(34), 2001, pp. 8111-8116

Abstract

Diffuse and polarization functions have been optimized for the LANL2DZ basis set for elements in groups 14-17. The optimized exponents are in most cases similar to those optimized with different effective core potentials, valence basis sets, or computational models. The average of the LANL2DZ results for different models is taken to be the best generalized set of exponents. The extended basis set gives good results (average deviation from experiment 0.11 eV) for atomic electron affinities with the B3LYP model, but is consistently low with the MP2 model. The extended basis set gives similar performance to the all-electron 6-31+G(d) basis set in calculations of vibrational frequencies and bond energies in selected main-group compounds, and is intermediate in speed between the 6-31+G(d) basis set and the unmodified LANL2DZ basis set.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 09/07/20 alle ore 20:51:58