Skip to content
DraconiticResearch
Search Sources API
197,768 studies31 sourcesUpdated 37 min ago
PreprintCC BY-NC-ND 4.0arXiv

Potential-energy surfaces of water and its molecular ions up to H2O3+

  • Giorgio Visentin
  • Agapi Emmanouilidou
Open at sourcePDFDOICite

Abstract

We compute the potential-energy surfaces for molecular ions up to H2O3+ with any combinations of outer-valence, inner-valence and core holes. To obtain the potential-energy surfaces, we consider several ab initio techniques based on the CASSCF method and benchmark them with respect to the literature. We thus identify the techniques which produce accurate potential-energy surfaces as a function of the two bond lengths and the angle between the two bond lengths. These potential-energy surfaces will be used in future studies of the interaction of water with free-electron laser pulses. Furthermore, the techniques employed in this work in the context of water can be used to obtain the potential-energy surfaces of other triatomic molecules.

Related

  1. Foundation Neural-Network Quantum States for Molecular Potential Energy Surfaces in Second Quantization
    Lizhong Fu, Jianan Wei, Wenguan Wang +1
    arXivPreprintCC BY 4.0Full textPhysical chemistryQuantum physics & quantum informationarXiv
  2. Organisation and aggregation of calcium carbonate ions in water via molecular simulation
    Elizaveta Sidler, Rita S Dias, Raffaela Cabriolu
    arXivPreprintCC BY-NC-ND 4.0Full textPhysical chemistryStatistical & nonlinear physicsarXiv
  3. Benchmarking Time-Dependent Density Functional Theory Plus One Double (TDDFT-1D) for Potential Energy Surfaces
    Michał Andrzej Kochman, Bo Durbeej
    ChemRxivPreprintCC BYAtomic, molecular & optical physicsChemRxiv
  4. Quantitative Modelling of Solvation in 2D Materials via Alchemical Decoupling and Potential Energy Surfaces
    Lindsey N. Ioos, Duncan A. Peterson, Scott C. Warren
    arXivPreprintCC BY 4.0Full textCondensed matterarXiv
  5. Efficient tensorized evaluation of permutation invariant polynomials for representing potential energy surfaces
    Junhong Li, Kaisheng Song, Hua Guo +1
    arXivPreprintCC BY-NC-ND 4.0Full textPhysical chemistryComputational physicsarXiv

Cite

BibTeXRIS
BibTeX
@misc{visentin2026potentialenergy,
  title = {{Potential-energy surfaces of water and its molecular ions up to H$_2$O$^3+$}},
  author = {Giorgio Visentin and Agapi Emmanouilidou},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.35144},
  eprint = {2609.35144},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.35144},
  note = {CC BY-NC-ND 4.0},
}
RIS
TY  - UNPB
TI  - Potential-energy surfaces of water and its molecular ions up to H_2O^3+
AU  - Giorgio Visentin
AU  - Agapi Emmanouilidou
PY  - 2026
DA  - 2026/09/29
PB  - arXiv
DO  - 10.48550/arxiv.2609.35144
UR  - https://arxiv.org/abs/2609.35144
AB  - We compute the potential-energy surfaces for molecular ions up to H_2O^3+ with any combinations of outer-valence, inner-valence and core holes. To obtain the potential-energy surfaces, we consider several ab initio techniques based on the CASSCF method and benchmark them with respect to the literature. We thus identify the techniques which produce accurate potential-energy surfaces as a function of the two bond lengths and the angle between the two bond lengths. These potential-energy surfaces will be used in future studies of the interaction of water with free-electron laser pulses. Furthermore, the techniques employed in this work in the context of water can be used to obtain the potential-energy surfaces of other triatomic molecules.
ER  -