Molecular multipoles and (hyper)polarizabilities of water by ab initio calculations

Chen, Houxian; Liu, Meilin; Yan, Tianying

doi:10.1016/j.cplett.2020.137555

Cited by 6 publications

(2 citation statements)

References 44 publications

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“…Table shows the principal components of the ab initio polarizabilities, calculated at the MP2/aug-cc-pVDZ level of theory, of EMIM + for the three configurations and that of NO 3 – at the optimized D 3h structure. For comparison, the ab initio polarizabilities of the global minimum of EMIM + and NO 3 – in Figure a,d are also calculated numerically , by the CCSD(T)/aug-cc-pVDZ level of theory, with details of calculation in the Appendix of the SI. It can be seen from Table that the polarizabilities of the selected configurations calculated by the MP2/aug-cc-pVDZ level of theory are in good agreement with the ones calculated by the CCSD(T)/aug-cc-pVDZ level of theory.…”

Section: Resultsmentioning

confidence: 99%

A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids

Liu

Yan

2022

J. Chem. Theory Comput.

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We propose a unified approach to fit simultaneously a set of atomic partial charges and polarizabilities of the polarizable model against the ab initio electrostatic potential (ESP) and polarizability. The polarizable model is represented with interactive atomic dipoles with distance-dependent attenuation. For the polarizable model employed in this study, the internal electric field on the polarization sites is fully turned on, and thus allows self-induced dipoles, which persist even for an isolated molecule/ ion. By such treatment, the contribution of ESP stems not only from the partial charges but also from the self-induced dipoles, and the atomic partial charges and polarizabilities can be fitted simultaneously against ESP in a unified manner. The fitting with 1-ethyl-3-methylimidazolium (EMIM + ) and nitrate (NO 3 − ), a prototypical organic cation and inorganic anion, respectively, that can form ionic liquid, demonstrates that allowance of the selfinduced dipoles gives much better fitness. Moreover, test on the total dipole of an EMIM + /NO 3 − ion pair shows that the agreement with the ab initio dipole is also much improved for the polarizable model, which highlights the importance of the polarization effects of ionic liquids.

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Section: Resultsmentioning

confidence: 99%

A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids

Liu

Yan

2022

J. Chem. Theory Comput.

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“…The presented experimental values are exhaustive while the theoretical values from the literature represent the extrema of the range of values of a and b, based on Chen et al77 Correspondence between letters and references…”

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confidence: 99%

Why local and non-local terms are essential for second harmonic generation simulation?

Foucaud

Dufrêche

Siboulet

et al. 2022

Phys. Chem. Chem. Phys.

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Improved and Always Improving: Reference Formulations for Thermophysical Properties of Water

Harvey

Hrubý

Meier

2023

Journal of Physical and Chemical Reference Data

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This Review presents the state of knowledge of the thermophysical properties of water in all its phases and the reference formulations that provide standardized, recommended values of these properties for science and industry. The main focus is the standard formulations adopted by the International Association for the Properties of Water and Steam (IAPWS), but some properties are covered for which IAPWS has not yet adopted recommendations. It is emphasized that, despite many advances over the last 100 years, there is room for further improvement, and current weaknesses and opportunities for advancing knowledge are discussed. Particular attention is given to the formulation for thermodynamic properties of fluid water known as IAPWS-95, which is planned to be replaced in the coming years. Additional topics include properties of heavy water and seawater and the growing ability of molecular modeling to provide properties at conditions where experimental measurements are difficult or inaccurate.

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Molecular multipoles and (hyper)polarizabilities of water by ab initio calculations

Cited by 6 publications

References 44 publications

A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids

A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids

Why local and non-local terms are essential for second harmonic generation simulation?

Improved and Always Improving: Reference Formulations for Thermophysical Properties of Water

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