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首页> 外文期刊>The Journal of Chemical Physics >Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions
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Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

机译：水合NaCl和NaF的五个从头算势能和偶极矩表面。一，两体相互作用

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We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na+H2O, F-H2O, and Cl-H2O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H2O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na+ and aVTZ basis for Cl- and F-), over a large range of distances and H2O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate-and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs. (C) 2016 AIP Publishing LLC.
机译：我们报告了从头算的全尺寸电势和NaCl，NaF，Na + H2O，F-H2O和Cl-H2O的偶极矩表面。 NaCl和NaF势是非绝热势能，可离解离子。这些是使用样条曲线拟合到CCSD（T）/ aug-cc-pV5Z能量获得的。此外，提出了使用Born-Mayer-Huggins势的非线性最小二乘拟合，严格基于电流从头算能量提供了准确的参数。正如预期的那样，NaCl和NaF电位的远距离行为可以精确地实现点电荷库仑相互作用。在很大的距离范围内和H2O分子内构型的情况下，这三个离子-H2O势在置换上都适合于大约20000耦合簇CCSD（T）能量（Na +为awCVTZ，Cl-和F-为aVTZ）。这些电势可以在长距离内准确地转换为分析性离子-偶极子相互作用，从而提高了计算效率。偶极矩表面适合MP2数据;对于离子-离子情况，通过简单的点电荷表达式可以很好地描述中距离和远距离离子。通过直接比较沿各种切口的附加从头算能量和偶极矩来检验这些新拟合的性能。还报告了平衡结构，谐波频率和电子离解能，并将其与直接从头算结果进行了比较。这些表明新的PES具有很高的保真度。 （C）2016 AIP出版有限责任公司。

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