A variational method for studying the photodissociation of triatomic molecules

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-10-18 DOI:10.1039/d4cp02771j

Marco Pezzella, Georgi Mitev, Sergey N Yurchenko, Jonathan Tennyson, Alexander Mitrushchenkov

引用次数: 0

Abstract

The photodissociation of molecules is becoming an increasingly important factor to consider in the evolution of exoplanets' atmospheres orbiting around UV-rich stars, as it leads to the enrichment of atmospheric complexity. A new method has been developed for computing the rotationally and vibrationally resolved photodissociation spectrum of triatomic molecules. The time-independent Schr\"{o}dinger equation is solved using the variational nuclear motion program \textsc{Everest}; \textsc{Exocross} is employed to compute the cross sections by applying Gaussian smoothing to a the set of discrete transitions into the continuum. HCN is chosen as the test molecule, as it has been widely studied in the literature. Results are compared with the available experiments. The temperature dependence is explored for temperatures up to 3000 K.

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研究三原子分子光解离的变分法

分子的光解离正在成为环绕富紫外线恒星运行的系外行星大气演化过程中一个日益重要的考虑因素，因为它导致大气复杂性的丰富。为计算三原子分子的旋转和振动分辨光解离光谱开发了一种新方法。使用变分核运动程序\textsc{Everest}求解了与时间无关的薛定谔方程；\textsc{Exocross}通过将高斯平滑法应用于离散跃迁到连续体的集合来计算截面。选择 HCN 作为测试分子，因为文献中已对其进行了广泛研究。研究结果与现有实验进行了比较。对温度依赖性进行了探讨，温度最高可达 3000 K。

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

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.