Accurate ab initio based global adiabatic potential energy surfaces for the 13A′′, 13A′ and 21A′ states of SiH2

Literature Information

Publication Date 2022-11-22
DOI 10.1039/D2CP04808F
Impact Factor 3.676
Authors

Yanling Lü, Chengyuan Zhang, Yongqing Li


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Abstract

Three accurate global adiabatic potential energy surfaces for the 13A′′, 13A' and 21A' states of SiH2 are constructed by fitting numerous ab initio energies calculated at the aug-cc-pV(Q+d)Z and aug-cc-pV(5+d)Z basis sets based on the multi-reference configuration interaction level with Davidson correction. It is worth noting that the potential energy surface of the 13A′′ state is established for the first time. The topographic features of these novel potential energy surfaces are investigated in detail and are very consistent with those obtained in the available literature. Moreover, the integral cross-sections of the corresponding reaction are calculated for the first time using a quasi-classical trajectory method and time-dependent wave packet method, indicating that the 13A′′ state makes a major contribution to the reaction of Si(3P) + H2(X1Σ+g) (v = 0, j = 0) → H(2S) + SiH(X2Π) at high collision energies. These new potential energy surfaces provide a reliable foundation for investigation of the dynamics and a component for constructing larger silicon-/hydrogen-containing systems.

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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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