Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix,Physical Chemistry Chemical Physics

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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
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-11-13 00:00:00 , DOI: 10.1039/c7cp06713e
Yuriko Ono _{1,

2,

3,

4,

5} , Kiyoshi Yagi _{5,

6,

7,

8} , Toshiyuki Takayanagi _{1,

5,

9,

10} , Tetsuya Taketsugu _{1,

2,

3,

4,

5}

Affiliation

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.

中文翻译：

基本峰在稀有气体结合后消失：在氩气基质中PtCO的振动光谱

通过基于CCSD（T）能量和CCSD偶极矩在数万个网格上的直接振动组态相互作用（VCI）方法，对PtCO和Ar–PtCO进行了非谐振动态计算，以了解固体的异常效应PtCO振动光谱上的氩基体。结果表明，通过氩到PTCO结合通过尽管范德华相互作用很强，但Pt–C–O弯曲的基本能级却大大失去了红外强度，尽管相应的泛音带显示出相对较大的强度。根据偶极矩表面和平衡结构周围的电子密度分析了这种现象的起源。目前的计算解决了气相和PtCO的基质分离实验之间的不一致。

更新日期：2017-11-22

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