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Fundamental peak disappears upon binding of noble gas: a case of vibrational spectrum of PtCO in argon matrix

Abstract

Anharmonic vibrational state calculations were performed for PtCO and Ar-PtCO by the direct vibrational configuration interaction (VCI) method based on CCSD(T) energies and CCSD dipole moments at tens of thousands of grids, to get insights to anomalous effect of solid argon matrix on vibrational spectra for PtCO. It was shown that, through a binding of Ar to PtCO with a strong van der Waals interaction, the Pt-C-O bending fundamental level drastically loses the infrared intensity although the corresponding overtone band shows a relatively large intensity. The origin of this phenomenon was analyzed based on the dipole moment surfaces around the equilibrium structure. The present computations have solved the inconsistency between the gas-phase and the matrix-isolation experiments for PtCO.

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Publication details

The article was received on 30 Sep 2017, accepted on 13 Nov 2017 and first published on 13 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06713E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Fundamental peak disappears upon binding of noble gas: a case of vibrational spectrum of PtCO in argon matrix

    Y. Ono, K. Yagi, T. Takayanagi and T. Taketsugu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06713E

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