Vibrationally excited intermolecular potential energy surfaces and the predicted near infrared overtone (vOH = 2 ← 0) spectra of a H2O–Ne complex

Hou, Dan; Zhai, Yu; Sun, Tingting; Zhang, Xiaolong; Li, Hui

doi:10.1039/d2cp01407f

Cited by 2 publications

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“…42–47 This PES was successfully used to simulate the near-infrared overtone ( v OH = 2 ← 0) transitions of the H 2 O–Ne complex and good results were obtained. 48…”

Section: Introductionmentioning

confidence: 99%

“…[42][43][44][45][46][47] This PES was successfully used to simulate the near-infrared overtone (v OH = 2 ' 0) transitions of the H 2 O-Ne complex and good results were obtained. 48 In this work, we aim to construct a five-dimensional (5D) ab initio PES for the H 2 O-Kr dimer, which incorporates the symmetric and anti-symmetric stretch coordinates (Q 1 and Q 3 ) of the H 2 O monomer. This PES is combined with the PODVR method and the MLR form and used to predict the overtone spectra of the H 2 O-Kr complex.…”

Section: Introductionmentioning

confidence: 99%

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An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H₂O–Kr

Zhang,

Yang,

Hou

et al. 2023

Phys. Chem. Chem. Phys.

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“…42–47 This PES was successfully used to simulate the near-infrared overtone ( v OH = 2 ← 0) transitions of the H 2 O–Ne complex and good results were obtained. 48…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H₂O–Kr

Zhang,

Yang,

Hou

et al. 2023

Phys. Chem. Chem. Phys.

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Cluster energy prediction based on multiple strategy fusion whale optimization algorithm and light gradient boosting machine

Wei,

Mengshan,

Yan

et al. 2024

BMC Chemistry

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Background Clusters, a novel hierarchical material structure that emerges from atoms or molecules, possess unique reactivity and catalytic properties, crucial in catalysis, biomedicine, and optoelectronics. Predicting cluster energy provides insights into electronic structure, magnetism, and stability. However, the structure of clusters and their potential energy surface is exceptionally intricate. Searching for the global optimal structure (the lowest energy) among these isomers poses a significant challenge. Currently, modelling cluster energy predictions with traditional machine learning methods has several issues, including reliance on manual expertise, slow computation, heavy computational resource demands, and less efficient parameter tuning. Results This paper introduces a predictive model for the energy of a gold cluster comprising twenty atoms (referred to as Au20 cluster). The model integrates the Multiple Strategy Fusion Whale Optimization Algorithm (MSFWOA) with the Light Gradient Boosting Machine (LightGBM), resulting in the MSFWOA-LightGBM model. This model employs the Coulomb matrix representation and eigenvalue solution methods for feature extraction. Additionally, it incorporates the Tent chaotic mapping, cosine convergence factor, and inertia weight updating strategy to optimize the Whale Optimization Algorithm (WOA), leading to the development of MSFWOA. Subsequently, MSFWOA is employed to optimize the parameters of LightGBM for supporting the energy prediction of Au20 cluster. Conclusions The experimental results show that the most stable Au20 cluster structure is a regular tetrahedron with the lowest energy, displaying tight and uniform atom distribution, high geometric symmetry. Compared to other models, the MSFWOA-LightGBM model excels in accuracy and correlation, with MSE, RMSE, and R2 values of 0.897, 0.947, and 0.879, respectively. Additionally, the MSFWOA-LightGBM model possesses outstanding scalability, offering valuable insights for material design, energy storage, sensing technology, and biomedical imaging, with the potential to drive research and development in these areas. Graphical Abstract

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Vibrationally excited intermolecular potential energy surfaces and the predicted near infrared overtone (v_OH = 2 ← 0) spectra of a H₂O–Ne complex

Abstract: The ab initio intra- and inter-molecular potential energy surfaces (PESs) for the H2O-Ne system that explicitly incorporates the intramolecular overtone (νOH= 2←0) of H2O are presented. The electronic structure computations...

Cited by 2 publications

References 73 publications

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H₂O–Kr

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H₂O–Kr

Cluster energy prediction based on multiple strategy fusion whale optimization algorithm and light gradient boosting machine

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Vibrationally excited intermolecular potential energy surfaces and the predicted near infrared overtone (vOH = 2 ← 0) spectra of a H2O–Ne complex

Abstract: The ab initio intra- and inter-molecular potential energy surfaces (PESs) for the H2O-Ne system that explicitly incorporates the intramolecular overtone (νOH= 2←0) of H2O are presented. The electronic structure computations...

Cited by 2 publications

References 73 publications

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H2O–Kr

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H2O–Kr

Cluster energy prediction based on multiple strategy fusion whale optimization algorithm and light gradient boosting machine

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Product

Resources

About

Vibrationally excited intermolecular potential energy surfaces and the predicted near infrared overtone (v_OH = 2 ← 0) spectra of a H₂O–Ne complex

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H₂O–Kr

An intramolecular vibrationally excited intermolecular potential energy surface and predicted 2OH overtone spectroscopy of H₂O–Kr