Article ; Online: Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories.
The journal of physical chemistry. A
2024
Abstract: We present an improvement of the local-pair zero-point-energy (LP-ZPE) scheme of Mukherjee and Barbatti. The new approximation is called the improved LP-ZPE scheme or iLP-ZPE. This scheme can produce trajectories that do not have unphysical leaking of ... ...
Abstract | We present an improvement of the local-pair zero-point-energy (LP-ZPE) scheme of Mukherjee and Barbatti. The new approximation is called the improved LP-ZPE scheme or iLP-ZPE. This scheme can produce trajectories that do not have unphysical leaking of zero-point energy from high-frequency spectator modes into low-frequency modes. We illustrate the method with a successful direct dynamics application to the Ne···HF van der Waals molecule. The method is well suited for direct dynamics calculations because it does not require costly evaluations of local Hessians or instantaneous normal modes along the trajectories. |
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Language | English |
Publishing date | 2024-04-26 |
Publishing country | United States |
Document type | Journal Article |
ISSN | 1520-5215 |
ISSN (online) | 1520-5215 |
DOI | 10.1021/acs.jpca.3c08309 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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