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Updated: Jun 4, 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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通过受约束的核电子轨道密度函数理论对共享质子系统的振动光谱进行电子质子相关函数的评估

Yuzhuo Yang1, Yuzhe Zhang2, Yang Yang2

  • 1Center for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China.

The Journal of chemical physics
|December 23, 2024
PubMed
概括

受到约束的核电子轨道 (CNEO) 框架准确地模拟了质子转移. 推使用具有特定功能的CNEO-DFT进行振动频谱计算,其性能优于传统的DFT.

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