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

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Abstract

Anharmonic vibrational state calculations were performed for PtCO and Ar–PtCO via 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 into the anomalous effect of a solid argon matrix on the vibrational spectra of PtCO. It was shown that, through the binding of Ar to PtCO via 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 and electron densities around the equilibrium structure. The present computations have solved the inconsistency between the gas-phase and the matrix-isolation experiments for PtCO.

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

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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., 2018, Advance Article
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    Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix

    Y. Ono, K. Yagi, T. Takayanagi and T. Taketsugu, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP06713E

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