An ab initio study of the rovibronic spectra of CH†

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Zhenlu Hou and Linhua Liu
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Abstract

CH is one of the most spectroscopically studied diatomic molecules. The rovibronic spectra of the methylidyne radical (CH) in adiabatic and diabatic representations are obtained based on ab initio data, including 12 potential energy curves, 38 dipole moment curves, 79 spin–orbit coupling curves, and 18 electronic angular momentum coupling curves. We employed the internally contracted multireference configuration interaction method including the Davidson correction with the aug-cc-pV(5+d)Z basis set for the C atom and the aug-cc-pV5Z basis set for the H atom. The diabatic transformations are performed based on a property-based diabatisation method to remove the avoided crossings for the E 2Π–F 2Π and F 2Π–H 2Π pairs. The coupled nuclear motion Schrödinger equations are then solved using the Duo nuclear motion program to obtain the rovibronic spectra of CH for wavenumbers from 0 to 80 000 cm−1 at 5000 K. An overall prediction of the rovibronic spectra of CH is provided in this work. Our results could be beneficial for future calculations of rovibronic spectra of CH and contribute to improving astronomical, chemical, and physical models.

Abstract Image

Abstract Image

CH的振动谱从头算研究
CH是光谱研究最多的双原子分子之一。基于从头算数据,得到了甲基乙炔自由基(CH)在绝热和非绝热状态下的振动谱,包括12条势能曲线、38条偶极矩曲线、79条自旋轨道耦合曲线和18条电子角动量耦合曲线。我们采用了内部收缩的多参考构型相互作用方法,包括对C原子和H原子分别用augc -cc- pv (5+d)Z基集和augc -cc- pv5z基集进行Davidson校正。非绝热转换基于基于属性的非绝热方法执行,以消除E 2Π-F 2Π和F 2Π-H 2Π对的避免交叉。然后用双核运动程序求解了耦合核运动Schrödinger方程,得到了波数为0 ~ 80000 cm−1的CH在5000k下的振动谱。本文对CH的振动谱进行了全面的预测。我们的研究结果可以为今后的旋振谱计算提供参考,并有助于改进天文学、化学和物理模型。
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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