Vibrational predissociation of ArHF: a test of global semiempirical potential energy surfaces
Literature Information
Roman V. Krems, Sture Nordholm
Vibrational spectra and vibrational predissociation dynamics of the ArHF complex in the lowest van der Waals levels corresponding to the vibrational states of the HF fragment vā=ā0ā7 are investigated using an accurate quantum mechanical method and recent three-dimensional potential energy surfaces (PES). The results demonstrate the accuracy of the semiempirical diatomics-in-molecule and empirically corrected ab initio PES's and allow for better understanding of the sensitivity of the vibrational predissociation lifetimes and product state distributions to the interaction potential. Main features of the fragmentation dynamics such as near-resonant vibration-to-rotation energy transfer, strong variation of the predissociation lifetimes with excitation of the van der Waals vibrational modes, and rapid increase of the decay rates with vibrational excitation of HF are analyzed.
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Physical Chemistry Chemical Physics

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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