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Titolo:
VIBRATIONAL STARK SPECTROSCOPY .1. BASIC THEORY AND APPLICATION TO THE CO STRETCH
Autore:
HUSH NS; REIMERS JR;
Indirizzi:
UNIV SYDNEY,DEPT PHYS & THEORET CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT PHYS & THEORET CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT BIOCHEM SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
Journal of physical chemistry
fascicolo: 43, volume: 99, anno: 1995,
pagine: 15798 - 15805
SICI:
0022-3654(1995)99:43<15798:VSS.BT>2.0.ZU;2-Z
Fonte:
ISI
Lingua:
ENG
Soggetto:
FIELD METHOD CALCULATIONS; VALENCE-SHELL CALCULATIONS; DIPOLE-MOMENT GRADIENTS; ELECTRIC-FIELD; MOLECULAR POLARIZABILITIES; CARBON-MONOXIDE; INDUCED SHIFTS; LINE STRENGTH; COMPLEXES; FREQUENCY;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
38
Recensione:
Indirizzi per estratti:
Citazione:
N.S. Hush e J.R. Reimers, "VIBRATIONAL STARK SPECTROSCOPY .1. BASIC THEORY AND APPLICATION TO THE CO STRETCH", Journal of physical chemistry, 99(43), 1995, pp. 15798-15805

Abstract

The effects of uniform electric fields on equilibrium interatomic separations, vibrational energy levels, and infrared transition moments are summarized for diatomic molecules in a matrix in which random orientation is maintained in both ground and excited states. The dependenceof each property on field strength F can be expressed as a function of a linear and a quadratic term in the field strength. For vibrationalenergy levels, these terms are conventionally but imprecisely described as the vibrational dipole moment change and the vibrational polarizability change, respectively, accompanying excitation to a given vibrational excited state; for the dipole moment gradient, which determinesthe intensity, the analogous terms correspond to the transition polarizability and transition hyperpolarizability, respectively. Parametersdescribing the electric field response can be defined in terms of thequadratic and cubic force constants, and the first, second, and thirdgradients of the dipole moment, polarizability, and first hyperpolarizability of the molecule considered. This develops the earlier work ofHush and Williams (1974), Gready, Bacskay and Hush (1977-8), Lambert (1983-91), and the more recent work of Bishop et al. (1993-). The electric field response can, in principle, be measured in a manner analogous to that of electronic transitions in electroabsorption spectroscopy. The general form of this, based on the analysis of Liptay for the Stark effect on electronic transitions, is outlined for the corresponding vibrational case, and computational strategies are discussed. Stark vibrational spectral parameters for CO calculated at different levels of quantum calculation and by different strategies for analysis of theelectric field perturbation data are presented.

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Documento generato il 02/12/20 alle ore 13:30:32