Manifestation of Davydov Splitting in the Contours of the Fundamental Bands ν3 and ν2 in the Reflection and Absorption IR Spectra of Crystalline CO2

IF 0.7 4区化学 Q4 CHEMISTRY, PHYSICAL

Russian Journal of Physical Chemistry A Pub Date : 2025-04-25 DOI:10.1134/S0036024425700372

T. S. Kataeva, O. S. Golubkova, R. E. Asfin, O. S. Pestsov, D. N. Shchepkin

引用次数: 0

Abstract

Reflection-absorption IR (RAIR) spectra of carbon dioxide (CO₂) thin crystalline films at 7 K in the region of fundamental ν₃ and ν₂ modes were studied. The Davydov splitting (DS) (or factor group splitting) on the fundamental bands were studied. The calculation of the DS was provided in the framework of resonant dipole-dipole (RDD) interaction. The shifts of the TO-branch due to DS were calculated for the ν₃ and ν₂ bands. In case of the ν₃ band, the results obtained are in qualitative and quantitative agreement within 0.1 cm^–1. For the ν₂ band, the calculated splitting value is 15% greater than the experimental value.

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晶体二氧化碳的反射和吸收红外光谱中基带 ν3 和 ν2 的轮廓中达维多夫分裂的体现

研究了二氧化碳（CO2）薄膜在7 K时ν3和ν2基模区的反射-吸收红外光谱。研究了基波段上的Davydov分裂（DS）现象。在共振偶极子-偶极子相互作用的框架下，给出了DS的计算。在ν3和ν2波段计算了由于DS引起的to分支位移。在ν3波段，所得结果在0.1 cm-1范围内定性和定量一致。对于ν2波段，计算的分裂值比实验值大15%。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Russian Journal of Physical Chemistry A 化学-物理化学

CiteScore

1.20

自引率

14.30%

发文量

376

审稿时长

5.1 months

期刊介绍： Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.