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Titolo:
VIBRATIONAL STARK SPECTROSCOPY .2. APPLICATION TO THE CN STRETCH IN HCN AND ACETONITRILE
Autore:
REIMERS JR; ZENG J; HUSH NS;
Indirizzi:
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: 5, volume: 100, anno: 1996,
pagine: 1498 - 1504
SICI:
0022-3654(1996)100:5<1498:VSS.AT>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
FIELD METHOD CALCULATIONS; VALENCE-SHELL CALCULATIONS; DIPOLE-MOMENT GRADIENTS; ELECTRIC-FIELD; MOLECULAR POLARIZABILITIES; INFRARED-ABSORPTION; INDUCED SHIFTS; HYPERPOLARIZABILITIES; CO; INTENSITIES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
55
Recensione:
Indirizzi per estratti:
Citazione:
J.R. Reimers et al., "VIBRATIONAL STARK SPECTROSCOPY .2. APPLICATION TO THE CN STRETCH IN HCN AND ACETONITRILE", Journal of physical chemistry, 100(5), 1996, pp. 1498-1504

Abstract

Finite-field ab initio calculations at the MP4 and/or QCISD levels are performed on HCN and acetonitrile (CH3CN) to calculate molecular dipole moments, polarizabilities, and hyperpolarizabilities as a functionof the CN molecular vibration; these are then used to simulate the electroabsorption responses of these molecules, determining, for example, the Stark tuning rate. Our theory for these responses (part 1 of this series) assumes an experimental situation in which the chromophores are isolated and isotropic, being held firmly in a low-temperature glass. For simplicity, we also exclude anharmonic internode couplings andneglect contributions from all but the largest tensor component of the molecular polarizabilities, etc. This work is inspired by the recentelectroabsorption measurements of Chattopadhyay and Boxer on the CN stretch in p-anisonitrile. We find that, for CN stretch vibrations, solvent effects dominate the observed electroabsorption responses, and weare able to qualitatively interpret the observed spectra.

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Documento generato il 24/11/20 alle ore 22:19:12