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Journal Articles

H₂O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum

Irén Simkó, Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 162, 034301 (2025)

https://doi.org/10.1063/5.0250018

Published: January 2025

View articletitled, H2O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum

Journal Articles

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Irén Simkó, Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 160, 164304 (2024)

https://doi.org/10.1063/5.0207366

Published: April 2024

View articletitled, HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Includes: Supplementary data

Journal Articles

Reduced-dimensional vibrational models of the water dimer

Emil Vogt, Irén Simkó, Attila G. Császár, Henrik G. Kjaergaard

J. Chem. Phys. 156, 164304 (2022)

https://doi.org/10.1063/5.0090013

Published: April 2022

View articletitled, Reduced-dimensional vibrational models of the water dimer

Includes: Supplementary data

Journal Articles

Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H 2 18 O at kHz Accuracy

Meissa L. Diouf, Roland Tóbiás, Irén Simkó, Frank M. J. Cozijn, Edcel J. Salumbides, Wim Ubachs, Attila G. Császár

J. Phys. Chem. Ref. Data 50, 023106 (2021)

https://doi.org/10.1063/5.0052744

Published: June 2021

View articletitled, Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H 2 18 O at kHz Accuracy

Includes: Supplementary data

Journal Articles

Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues

Irén Simkó, Tibor Furtenbacher, Jan Hrubý, Nikolai F. Zobov, Oleg L. Polyansky, Jonathan Tennyson, Robert R. Gamache, Tamás Szidarovszky, Nóra Dénes, Attila G. Császár

J. Phys. Chem. Ref. Data 46, 023104 (2017)

https://doi.org/10.1063/1.4983120

Published: June 2017

View articletitled, Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues

Includes: Supplementary data

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H₂O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Reduced-dimensional vibrational models of the water dimer

Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H 2 18 O at kHz Accuracy

Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues

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H2O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and inter-molecular bases

Reduced-dimensional vibrational models of the water dimer

Network-Based Design of Near-Infrared Lamb-Dip Experiments and the Determination of Pure Rotational Energies of H 2 18 O at kHz Accuracy

Recommended Ideal-Gas Thermochemical Functions for Heavy Water and its Substituent Isotopologues

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

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H₂O trimer: Rigorous 12D quantum calculations of intermolecular vibrational states, tunneling splittings, and low-frequency spectrum