利用去扰动和广义二阶振动扰动理论研究振动光谱强度以及立方力常数和总谐波矩阵对谐波的贡献：α-淑媛和 S-樟脑

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2024-10-16 DOI:10.1016/j.cplett.2024.141690

Kamal Ziadi

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引用次数: 0

摘要

在此，我们采用去扰动二阶振动扰动理论（DVPT2）和广义 VPT2（GVPT2）方法预测和分析了 α-thujone 和 S-camphor 的红外光谱、VCD 光谱和拉曼光谱中两个不同的光谱区域。第一个光谱区域从 3200 厘米-1 到 2900 厘米-1，第二个光谱区域从 1800 厘米-1 到 500 厘米-1。我们旨在介绍并验证一种利用 GVPT2 和 DVPT2 同时分析中等分子振动光谱强度的程序。此外，我们还采用图形演示（热图）来说明立方力常数和 χ 矩阵对非谐波性的重要贡献。

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Use of deperturbed and generalized second-order vibrational perturbation theories to study vibrational spectra intensity and the role of cubic force constant and total anharmonic matrix contributions to anharmonicity: α-thujone and S-camphor

Herein, we employ deperturbed second-order vibrational perturbation theory (DVPT2) and generalized VPT2 (GVPT2) methodologies to predict and analyze two distinct spectral regions in the infrared, VCD, and Raman spectra of α-thujone and S-camphor. The first spectral region spans from 3200 to 2900 cm⁻¹, while the second region extends from 1800 to 500 cm⁻¹. We aim to introduce and validate a program for the simultaneous analysis of vibrational spectra intensity in medium-sized molecules using GVPT2 and DVPT2. Furthermore, employing a graphical presentation (heat map) to illustrate the important contribution of cubic force constant and χ-matrix to anharmonicity.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.