title: Fourier transform infrared matrix and density functional theory study of the vibrational spectrum of the linear MgC3(-) anion.
abstract: The linear MgC(3)(-) anion has been identified in the products from the dual Nd:YAG laser ablation of carbon and magnesium rods trapped in solid Ar at ∼12 K. Measurements of (13)C isotopic shifts confirm the identification of the ν(1)(σ) vibrational fundamental at 1797.5 cm(-1). A second fundamental ν(2)(σ) has been tentatively identified at 1190.1 cm(-1). The results are in good agreement with the predictions of density functional theory calculations using the B3LYP functional with the 6-311+G(d) basis set. This is the first optical detection of the linear isomer of MgC(3)(-).
authors.affiliation: Department of Physics and Astronomy, Texas Christian University, Fort Worth, Texas 76129, USA.
authors.forename: Micheline
authors.initials: M
authors.lastname: Bejjani
authors.forename: C M L
authors.initials: CM
authors.lastname: Rittby
authors.forename: W R M
authors.initials: WR
authors.lastname: Graham