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Titolo:
PREDICTION OF THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF OXYWATER AND 1-HYDROTRIOXY AND 2-HYDROTRIOXY BY THE STUDY OF OXYHYDROGEN SPECIES, USING DENSITY-FUNCTIONAL THEORY AND HIGH-LEVEL AB-INITIO METHODS
Autore:
VINCENT MA; BURTON NA; HILLIER IH;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM,OXFORD RD MANCHESTER M13 9PL LANCS ENGLAND
Titolo Testata:
Molecular physics
fascicolo: 4, volume: 87, anno: 1996,
pagine: 945 - 959
SICI:
0026-8976(1996)87:4<945:POTSAV>2.0.ZU;2-0
Fonte:
ISI
Lingua:
ENG
Soggetto:
ANHARMONIC POTENTIAL FUNCTION; MOLECULAR-ORBITAL METHODS; DIODE-LASER SPECTROSCOPY; OXYGEN ATOM TRANSFER; GAUSSIAN-TYPE BASIS; LARGE BASIS-SETS; HYDROGEN-PEROXIDE; ACCURATE QUADRATURE; ORGANIC-MOLECULES; DIPOLE-MOMENT;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
41
Recensione:
Indirizzi per estratti:
Citazione:
M.A. Vincent et al., "PREDICTION OF THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF OXYWATER AND 1-HYDROTRIOXY AND 2-HYDROTRIOXY BY THE STUDY OF OXYHYDROGEN SPECIES, USING DENSITY-FUNCTIONAL THEORY AND HIGH-LEVEL AB-INITIO METHODS", Molecular physics, 87(4), 1996, pp. 945-959

Abstract

Calculations of the molecular properties of a series of oxyhydrogen species have been carried out at the nb initio Brueckner doubles level and using density functional theory methods. The two methods yield essentially complementary predictions, although the ab initio results, taken overall, are judged to be somewhat closer to experiment. The conclusions from these calculations are used to predict the structures, energetics and vibrational frequencies of the species oxywater (H2OO) andthe 1- and 2-hydrotrioxy radicals (HO3) for which no experimental data exist.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/12/20 alle ore 06:05:44