title: Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.
abstract: The near infrared (NIR) spectra of bis(ethylene-1,2-dithiolato)nickel, Ni(C(2)S(2)H(2))(2) are fully interpreted here by applying a method developed for efficient automatic computation of both the infrared wave numbers and the intensities. The employed procedure uses parallel variational multiple window configuration interaction wave functions, the so-named P_VMWCI(2) algorithm, which incorporates both the mechanical and the electric anharmonic effects. It is shown that inclusion of anharmonicities is crucial for correctly assigning the fundamental, combination, and overtone vibrational frequencies in the infrared spectrum of the target system, for which conflicting assignments are found in literature.
authors.affiliation: Université de Pau et des Pays de l'Adour-IPREM, ECP-UMR CNRS 5254, Helioparc, 2 av. du président Angot, 64053 Pau Cedex 09, France. didier.begue@univ-pau.fr
authors.forename: Didier
authors.initials: D
authors.lastname: Bégué
authors.forename: Pierre
authors.initials: P
authors.lastname: Labéguerie
authors.forename: Daisy Y
authors.initials: DY
authors.lastname: Zhang-Negrerie
authors.forename: Aggelos
authors.initials: A
authors.lastname: Avramopoulos
authors.forename: Luis
authors.initials: L
authors.lastname: Serrano-Andrés
authors.forename: Manthos G
authors.initials: MG
authors.lastname: Papadopoulos
mesh_terms: D000465:Algorithms; D056831:Coordination Complexes / Q000737:chemistry*; D008962:Models, Theoretical; D009532:Nickel / Q000737:chemistry*; D013055:Spectrophotometry, Infrared
chemical_list: D056831:Coordination Complexes; D009532:Nickel