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Updated: Jun 22, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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振动电子热场合集群 (VE-TFCC) 理论用于在热平衡状态下对振动电子合系统的量子模拟

Songhao Bao1, Neil Raymond1, Tao Zeng2

  • 1Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

Journal of chemical theory and computation
|July 1, 2024
PubMed
概括

一种新的振动电子热场合集群 (VE-TFCC) 方法准确计算非adiabatic振动系统的热性能. 这种无基础集的方法为复杂的分子系统提供了一个有效的协议.

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