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Updated: Jul 11, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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简单的复合方法有效估计基准设限 CCSD ((T) 波频率和反应热化学

Bun Chan1, Junming Ho2

  • 1Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan.

The journal of physical chemistry. A
|November 16, 2023
PubMed
概括

一个新的计算策略使用G3(MP2) 和CCSD(T) -F12方法准确预测分子几何和振动频率. 这种方法可以有效计算化学系统的反应能量.

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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
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