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Titolo:
Molecular structure of cis-1-chloro-2-fluoroethylene from ab initio calculations and microwave spectroscopy
Autore:
Puzzarini, C; Cazzoli, G; Dore, L; Gambi, A;
Indirizzi:
Univ Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy Univ Bologna Bologna Italy I-40126 m G Ciamician, I-40126 Bologna, Italy Dipartimento Sci & Tecnol Chim, I-33100 Udine, Italy Dipartimento Sci & Tecnol Chim Udine Italy I-33100 I-33100 Udine, Italy
Titolo Testata:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 19, volume: 3, anno: 2001,
pagine: 4189 - 4194
SICI:
1463-9076(2001)3:19<4189:MSOCFA>2.0.ZU;2-4
Fonte:
ISI
Lingua:
ENG
Soggetto:
GAUSSIAN-BASIS SETS; CONFIGURATION-INTERACTION CALCULATIONS; MILLIMETER-WAVE SPECTRUM; INFRARED-LASER; 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, I-40126 Bologna,Italy Univ Bologna Via Selmi 2 Bologna Italy I-40126 Bologna,Italy
Citazione:
C. Puzzarini et al., "Molecular structure of cis-1-chloro-2-fluoroethylene from ab initio calculations and microwave spectroscopy", PHYS CHEM P, 3(19), 2001, pp. 4189-4194

Abstract

The molecular structure of cis-1-chloro-2-fluoroethylene has been investigated both theoretically and experimentally. As far as ab initio computations are concerned, the equilibrium geometry has been evaluated using the coupled-cluster 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 millimetre-wave spectra of the following 8 isotopomers have been observed: (CDCl)-Cl-35=CHF, (CDCl)-Cl-37=CHF, (CHCl)-Cl-35=CDF, (CHCl)-Cl-37=CDF, (CDCl)-Cl-35-CDF, (CDCl)-Cl-37-CDF, (CHCl)-C-13-Cl-35-CHF, (CHCl)-Cl-35=(CHF)-C-13. Ground state rotational and quartic centrifugal distortion constants and diagonal elements of the nuclear quadrupole tensor (for both Cl-35 and Cl-37) have been accurately determined. The structure of cis-1-chloro-2-fluoroethylene 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.

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Documento generato il 31/03/20 alle ore 04:01:10