Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
MEDIUM EFFECTS ON MOLECULAR AND IONIC ELECTRONIC-SPECTRA - APPLICATION TO THE LOWEST 1(N, PI-ASTERISK) STATE OF DILUTE PYRIDINE IN WATER
Autore:
ZENG J; CRAW JS; HUSH NS; REIMERS JR;
Indirizzi:
UNIV SYDNEY,DEPT THEORET CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT BIOCHEM SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
Chemical physics letters
fascicolo: 1-4, volume: 206, anno: 1993,
pagine: 323 - 328
SICI:
0009-2614(1993)206:1-4<323:MEOMAI>2.0.ZU;2-2
Fonte:
ISI
Lingua:
ENG
Soggetto:
CHEMICAL PROCESSES; AQUEOUS-SOLUTIONS; REACTION-FIELD; FREE-ENERGY; BLUE SHIFT; SOLVENTS; BENZENE; APPROXIMATION; SIMULATIONS; POTENTIALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
57
Recensione:
Indirizzi per estratti:
Citazione:
J. Zeng et al., "MEDIUM EFFECTS ON MOLECULAR AND IONIC ELECTRONIC-SPECTRA - APPLICATION TO THE LOWEST 1(N, PI-ASTERISK) STATE OF DILUTE PYRIDINE IN WATER", Chemical physics letters, 206(1-4), 1993, pp. 323-328

Abstract

A brief outline is given of a new method for the calculation of electronic band-centre shifts of molecules in condensed phases. It is easy to implement using existing technologies, and is readily applicable totransitions involving from quite small to large degrees of charge transfer. A two-step process is involved: first, standard simulations areperformed in order to determine the equilibrium structure of the medium around the chromophore. These configurations are then sampled and the frequency shift deduced using perturbation expansions of the quantum-chemical interactions. The method is applied here to the 1(n, pi) spectra of dilute pyridine in water. Observed thermodynamic and spectroscopic properties are reproduced.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/12/20 alle ore 14:00:23