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Titolo: Molecular structure of cis1chloro2fluoroethylene from ab initio calculations and microwave spectroscopy
Autore: Puzzarini, C; Cazzoli, G; Dore, L; Gambi, A;
 Indirizzi:
 Univ Bologna, Dipartimento Chim G Ciamician, I40126 Bologna, Italy Univ Bologna Bologna Italy I40126 m G Ciamician, I40126 Bologna, Italy Dipartimento Sci & Tecnol Chim, I33100 Udine, Italy Dipartimento Sci & Tecnol Chim Udine Italy I33100 I33100 Udine, Italy
 Titolo Testata:
 PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 19,
volume: 3,
anno: 2001,
pagine: 4189  4194
 SICI:
 14639076(2001)3:19<4189:MSOCFA>2.0.ZU;24
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 GAUSSIANBASIS SETS; CONFIGURATIONINTERACTION CALCULATIONS; MILLIMETERWAVE SPECTRUM; INFRAREDLASER; VIBRATIONAL FREQUENCIES; BENCHMARK CALCULATIONS; ROVIBRATIONAL ANALYSIS; EQUILIBRIUM STRUCTURE; HARMONIC FREQUENCIES; DIATOMIC HYDRIDES;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 61
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Puzzarini, C Univ Bologna, Dipartimento Chim G Ciamician, Via Selmi 2, I40126 Bologna,Italy Univ Bologna Via Selmi 2 Bologna Italy I40126 Bologna,Italy



 Citazione:
 C. Puzzarini et al., "Molecular structure of cis1chloro2fluoroethylene from ab initio calculations and microwave spectroscopy", PHYS CHEM P, 3(19), 2001, pp. 41894194
Abstract
The molecular structure of cis1chloro2fluoroethylene has been investigated both theoretically and experimentally. As far as ab initio computations are concerned, the equilibrium geometry has been evaluated using the coupledcluster approach [CCSD(T)] and basis sets of triple and quadruple zeta quality. Accurate results are presented. A recommended equilibrium geometry, obtained by adding ad hoc corrections, is also given. The centimetre and millimetrewave spectra of the following 8 isotopomers have been observed: (CDCl)Cl35=CHF, (CDCl)Cl37=CHF, (CHCl)Cl35=CDF, (CHCl)Cl37=CDF, (CDCl)Cl35CDF, (CDCl)Cl37CDF, (CHCl)C13Cl35CHF, (CHCl)Cl35=(CHF)C13. Ground state rotational and quartic centrifugal distortion constants and diagonal elements of the nuclear quadrupole tensor (for both Cl35 and Cl37) have been accurately determined. The structure of cis1chloro2fluoroethylene has been experimentally determined for the first time by isotopic substitution, employing three independent methods. A comparison between the experimental and theoretical geometry is also presented.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 31/03/20 alle ore 04:01:10