Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Vibrational Stark spectroscopy 3. Accurate benchmark ab initio and densityfunctional calculations for CO and CN-
Autore:
Reimers, JR; Hush, NS;
Indirizzi:
Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia Univ Sydney Sydney NSWAustralia 2006 h Chem, Sydney, NSW 2006, Australia Univ Sydney, Dept Biochem, Sydney, NSW 2006, Australia Univ Sydney SydneyNSW Australia 2006 iochem, Sydney, NSW 2006, Australia
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 49, volume: 103, anno: 1999,
pagine: 10580 - 10587
SICI:
1089-5639(199912)103:49<10580:VSS3AB>2.0.ZU;2-T
Fonte:
ISI
Lingua:
ENG
Soggetto:
FIELD METHOD CALCULATIONS; QUADRATIC CONFIGURATION-INTERACTION; STATIC ELECTRICAL-PROPERTIES; VALENCE-SHELL CALCULATIONS; DIPOLE-MOMENT GRADIENTS; CARBON-MONOXIDE; MOLECULAR POLARIZABILITIES; ELECTROCHEMICAL INTERFACES; INFRARED-SPECTROSCOPY; INDUCED SHIFTS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
86
Recensione:
Indirizzi per estratti:
Indirizzo: Reimers, JR Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia Univ Sydney Sydney NSW Australia 2006 ey, NSW 2006, Australia
Citazione:
J.R. Reimers e N.S. Hush, "Vibrational Stark spectroscopy 3. Accurate benchmark ab initio and densityfunctional calculations for CO and CN-", J PHYS CH A, 103(49), 1999, pp. 10580-10587

Abstract

A new Stark-type experimental technique known as electroabsorption spectroscopy has been developed in S. G. Boxer's laboratories which offers the ability to measure the responses of isotropic solvated molecules to an appliedelectric field. It is applicable to a wide range of molecules and environments. We present benchmark ab initio and density-functional calculations employing 14 methods and double-zeta to penta-zeta augmented basis sets for the vibrational frequencies, dipole moment, polarizability, hyperpolarizability profiles, Stark shift, and other electroabsorption properties of two important (gas-phase) molecules, CO and CN-, for which a range of high-precision experimental data is available. The results show excellent agreement with these data, verify the earlier conclusion that the transition-moment polarizability rather than the polarizability change dominates the first-derivative response in the electroabsorption spectroscopy of these systems, and convergence with respect to the treatment of electron correlation, basis set, geometrical integration, and finite-field differentiation. For large molecules, B3LYP calculations with small (eg., aug-cc-pVDZ) basis sets are predicted to offer optimum performance per computational cost.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/11/20 alle ore 10:32:15