title: Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study.
abstract: The medium-resolution gas-phase infrared (IR) spectra of 1-bromo-1-fluoroethene (BrFC═CH2, 1,1-C2H2BrF) were investigated in the range 300-6500 cm-1, and the vibrational analysis led to the assignment of all fundamentals as well as many overtone and combination bands up to three quanta, thus giving an accurate description of its vibrational structure. Integrated band intensity data were determined with high precision from the measurements of their corresponding absorption cross sections. The vibrational analysis was supported by high-level ab initio investigations. CCSD(T) computations accounting for extrapolation to the complete basis set and core correlation effects were employed to accurately determine the molecular structure and harmonic force field. The latter was then coupled to B2PLYP and MP2 computations in order to account for mechanical and electrical anharmonicities. Second-order perturbative vibrational theory was then applied to the thus obtained hybrid force fields to support the experimental assignment of the IR spectra.
authors.affiliation: Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca' Foscari Venezia , Via Torino 155, I-30172 Mestre (Ve), Italy.
authors.forename: Andrea
authors.identifier: http://orcid.org/0000-0002-1490-5754
authors.initials: A
authors.lastname: Pietropolli Charmet
authors.affiliation: Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca' Foscari Venezia , Via Torino 155, I-30172 Mestre (Ve), Italy.
authors.forename: Paolo
authors.initials: P
authors.lastname: Stoppa
authors.affiliation: Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca' Foscari Venezia , Via Torino 155, I-30172 Mestre (Ve), Italy.
authors.forename: Santi
authors.initials: S
authors.lastname: Giorgianni
authors.affiliation: Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca CNR , Via G. Moruzzi 1, I-56124 Pisa, Italy.
authors.forename: Julien
authors.identifier: http://orcid.org/0000-0003-4245-4695
authors.initials: J
authors.lastname: Bloino
authors.affiliation: Scuola Normale Superiore , Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
authors.forename: Nicola
authors.initials: N
authors.lastname: Tasinato
authors.affiliation: Scuola Normale Superiore , Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
authors.forename: Ivan
authors.initials: I
authors.lastname: Carnimeo
authors.affiliation: International Centre for Quantum and Molecular Structures (ICQMS), College of Sciences, Shanghai University , 99 Shangda Road, 200444 Shanghai, China.
authors.forename: Malgorzata
authors.initials: M
authors.lastname: Biczysko
authors.affiliation: Dipartimento di Chimica "Giacomo Giamician", Università di Bologna , Via Selmi 2, I-40126 Bologna, Italy.
authors.forename: Cristina
authors.initials: C
authors.lastname: Puzzarini