Theoretical study of vibronic absorption spectra and Franck-Condon factors of copper and silver hydrides

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2024-07-10 DOI:10.1016/j.chemphys.2024.112375

Zeinab Mohammadian, Ali Maghari, Alireza Shayesteh

引用次数: 0

Abstract

The electronic absorption spectra of CuH and AgH molecules are calculated using the analytical expression for the spectral density related to the thermal dipole time correlation function. In addition, the vibronic transition probabilities between the initial and final states are determined by calculating the transition dipole moments and the Franck-Condon factors using the LEVEL program. The spectroscopic constants recently obtained from MRCI + SOC calculations are used to calculate the absorption spectral line shapes of CuH and AgH molecules and plotted in the time and frequency domains for the vibronic transitions from the ground state Ω = 0⁺(I) to the excited states Ω = 0⁺(II), 0⁺(III), 1(I), 1(II), 1(III), and 1(IV) for CuH and to the excited states Ω = 0⁺(II), 0⁺(III), 0⁺(IV), 1(II), 1(III), 1(IV), 1(V), and 1(VI) for AgH.

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铜和银氢化物的振子吸收光谱和弗兰克-康顿因子的理论研究

CuH 和 AgH 分子的电子吸收光谱是利用与热偶极子时间相关函数有关的光谱密度分析表达式计算得出的。此外，通过使用 LEVEL 程序计算过渡偶极矩和 Franck-Condon 因子，确定了初始态和最终态之间的振动过渡概率。最近从 MRCI + SOC 计算中获得的光谱常数被用来计算 CuH 和 AgH 分子的吸收光谱线形状，并在时域和频域中绘制了从基态 Ω = 0+(I)到激发态 Ω = 0+(II)、0+(III)、1(I)、1(II)、1(III) 和 1(IV)，以及 AgH 的激发态 Ω = 0+(II)、0+(III)、0+(IV)、1(II)、1(III)、1(IV)、1(V) 和 1(VI)。

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

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.