Simultaneous intramolecular and intermolecular coupling of polar bond vibrations induced spectral splitting phenomenon

被引：0

作者：

Peng, Qian ^{[1
]}

Wang, Zian ^{[1
,2
]}

Xie, Binbin ^{[1
]}

Chen, Daru ^{[1
]}

Jian, Jiwen ^{[1
]}

Wang, Huigang ^{[1
]}

机构：

[1] Zhejiang Normal Univ, Hangzhou Inst Adv Studies, 1108 Gengwen Rd, Hangzhou 311231, Zhejiang, Peoples R China

[2] Zhejiang Sci Tech Univ, Hangzhou 310018, Peoples R China

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2024年 / 401卷

基金：

中国国家自然科学基金;

关键词：

Antiparallel Dimer; Spectral splitting; Intra-and intermolecular interaction; Fermi resonance; Variational method; VINYLENE CARBONATE; FERMI RESONANCE; IMMOBILIZATION; SUPPORTS; DENSITY; MATRIX;

D O I：

10.1016/j.molliq.2024.124719

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The positions of splitting bands resulting from simultaneous intramolecular (such as Fermi resonance) and intermolecular interactions were calculated by a variational method. Hamiltonian calculation model employed an antiparallel arrangement. Four nondegenerate energy solutions were obtained, which correspond exactly to the four peaks observed in polarized Raman spectroscopy and high resolution infrared spectroscopy: two in the VV component and two in the VH component. The intramolecular coupling constant W, unperturbed intensity ratios R, and unperturbed band difference X 0 for vinylene carbonate (VC) were calculated from the derived equations and the experimental data at infinite dilution concentration. Additionally, the intermolecular interaction constants V of VC in different polar solvents (VC/CH 3 CN, VC/CHCl 3 and VC/CH 3 OH binary mixtures) at varying concentrations were calculated. The curvature of V vs concentration was found to fit the Logan model very well.

引用

页数：7