A new global analytical ab initio potential energy surface for the dynamics of the C+(2P) + SH(X2Π) reaction

Literature Information

Publication Date 2021-12-17
DOI 10.1039/D1CP04948H
Impact Factor 3.676
Authors

Lulu Zhang, Juan Zhao, Dong Liu, Wei Wang, Daguang Yue, Yuzhi Song, Qingtian Meng


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Abstract

The global potential energy surface (PES) of HCS+(X1Σ+) is constructed using many-body expansion (MBE) methodology. The obtained analytical function is found by fitting the 7907 ab initio energy points computed at the Davidson-corrected multi-reference configuration interaction level with the aug-cc-pV(5+d)Z basis set. The final root mean square error is 0.0419 eV, and the maximum deviation is 0.2039 eV, showing that the analytical formula agrees well with the energy points. The topological features are calculated and discussed based upon the analytical PES of HCS+(X1Σ+). The reaction probability, integral cross sections and other details of the C+(2P) + SH(X2Π) → H(2S) + CS+(X2Σ+) reaction are investigated using the quasi-classical trajectory and time-dependent quantum wave packet methods.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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