Metal-Induced Fast Vibrational Energy Relaxation: Quantum Nuclear Effects Captured in Diabatic Independent Electron Surface Hopping (IESH-D) Method

Metal-Induced Fast Vibrational Energy Relaxation: Quantum Nuclear Effects Captured in Diabatic Independent Electron Surface Hopping (IESH-D) Method

In this paper, we propose a simple approach to include quantum nuclear effects in the weak electronic coupling regime within the independent electron surface hopping (IESH) method for simulating nonadiabatic dynamics near metal surfaces. Our method uses electronic states in a diabatic basis, and ele...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-05, Vol.127 (18), p.4166-4179
Hauptverfasser: De, Priyam Kumar, Jain, Amber
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container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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Jain, Amber
description In this paper, we propose a simple approach to include quantum nuclear effects in the weak electronic coupling regime within the independent electron surface hopping (IESH) method for simulating nonadiabatic dynamics near metal surfaces. Our method uses electronic states in a diabatic basis, and electronic transitions between metal and molecular states are included using Landau–Zener theory. We benchmark our novel approach using a two-state model system for which exact results (obtained from Fermi’s golden rule) are available. We further investigate the effect of metallic electrons on the rate and the pathway of vibrational energy relaxation.
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title Metal-Induced Fast Vibrational Energy Relaxation: Quantum Nuclear Effects Captured in Diabatic Independent Electron Surface Hopping (IESH-D) Method
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