Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix. Issue 5 (22nd November 2017)

• Record Type: Journal Article
• Authors: Ono, Yuriko; Yagi, Kiyoshi; Takayanagi, Toshiyuki; Taketsugu, Tetsuya
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 5(2018)
• Page Start: 3296
• Page End: 3302
• Publication Date: 2017-11-22
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp06713e
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Anharmonic vibrational state calculations were performed for PtCO and Ar–PtCO via the direct vibrational configuration interaction (VCI) method to get insights into the anomalous effect of a solid argon matrix on the vibrational spectra of PtCO. 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.