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Issue 41, 2010
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Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)2. A case study of the P_VMWCI2 algorithm including anharmonic effects

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Abstract

The near infrared (NIR) spectra of bis(ethylene-1,2-dithiolato)nickel, Ni(C2S2H2)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_VMWCI2 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.

Graphical abstract: Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)2. A case study of the P_VMWCI2 algorithm including anharmonic effects

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Publication details

The article was received on 01 Jun 2010, accepted on 26 Jul 2010 and first published on 22 Sep 2010


Article type: Paper
DOI: 10.1039/C0CP00760A
Citation: Phys. Chem. Chem. Phys., 2010,12, 13746-13751
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    Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)2. A case study of the P_VMWCI2 algorithm including anharmonic effects

    D. Bégué, P. Labéguerie, D. Y. Zhang-Negrerie, A. Avramopoulos, L. Serrano-Andrés and M. G. Papadopoulos, Phys. Chem. Chem. Phys., 2010, 12, 13746
    DOI: 10.1039/C0CP00760A

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