Density Functional Theory Calculations of Redox Potentials of Neptunium Complexes in Ionic Liquid

Wang, Zhaomin; Yan, Liuming; Yue, Baohua; Jiang, Tao; Peng, Shuming; Lv, Weimiao; Zhang, Dongqing

doi:10.1149/1945-7111/abb6c9

Cited by 3 publications

(2 citation statements)

References 61 publications

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“…In theoretical chemistry, calculations of molecular vibrational frequencies are critical for stationary-point analysis of a molecular system and related geometry optimization algorithms. − The former is widely used in potential energy surface and mechanism studies, where local minima and transition states are characterized by vibrational frequencies. − In addition, computational electrochemistry and medicine chemistry also heavily rely on vibrational frequency calculations since Gibbs free energies are required to be evaluated. − …”

Section: Introductionmentioning

confidence: 99%

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Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix

Yang,

Ma,

et al. 2024

J. Phys. Chem. A

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Molecular vibrational frequency analysis plays an important role in theoretical and computational chemistry. However, in many cases, the analytical frequencies are unavailable, whereas frequency calculations using conventional numerical methods are very expensive. In this work, we propose an efficient method to numerically calculate the frequencies. Our main strategies are to exploit the sparseness of the Hessian matrix and to construct the N-fold two-variable potential energy surfaces to fit the parabola parameters, which are later used for the construction of Hessian matrices. A set of benchmark calculations is performed for typical molecules of different sizes and complexities using the proposed method. The obtained frequencies are compared to those calculated with the analytical methods and conventional numerical methods. It is shown that the results yielded with the new method are in very good agreement with corresponding accurate values (with a maximum error of ∼20 cm −1 ), while the required computation resource is largely reduced compared to that required by conventional numerical methods. For medium-sized molecules, the calculational scaling is lowered to O(N 1.6 ) (this work) from that of O(N 2 ) (conventional numerical methods). For even larger molecules, more computational savings can be achieved, and the scaling is estimated to be quasilinear with respect to the molecular size.

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Section: Introductionmentioning

confidence: 99%

“… 15 − 17 In addition, computational electrochemistry and medicine chemistry also heavily rely on vibrational frequency calculations since Gibbs free energies are required to be evaluated. 18 − 20 …”

Section: Introductionmentioning

confidence: 99%

Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix

Yang,

Ma,

et al. 2024

J. Phys. Chem. A

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Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis

Coote

2022

Annual Reports in Computational Chemistry

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Using molten salts to probe outer-coordination sphere effects on lanthanide(iii)/(ii) electron-transfer reactions

MacInnes

Jones

et al. 2021

Dalton Trans.

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Density Functional Theory Calculations of Redox Potentials of Neptunium Complexes in Ionic Liquid

Cited by 3 publications

References 61 publications

Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix

Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix

Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis

Using molten salts to probe outer-coordination sphere effects on lanthanide(iii)/(ii) electron-transfer reactions

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