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Updated: Jun 7, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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精确的热化学与多引用方法:一个压力测试内部合同的多引用合集群理论

Alexander Waigum1, Murat Ertürk2, Andreas Köhn1

  • 1Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.

The journal of physical chemistry. A
|November 13, 2024
PubMed
概括

内部合同的多引用合集群方法与单,双和扰动三次激发 (icMRCCSD(T)) 已被改进为高精度热化学. 新的icMRCCSD(cT*) F方法在双核化合物和过渡金属化物方面取得了非常准确的结果.

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