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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 article titled, 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 article titled, 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

H₂O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Patricia Vindel-Zandbergen, Dariusz Kȩdziera, Michał Żółtowski, Jacek Kłos, Piotr Żuchowski, Peter M. Felker, François Lique, Zlatko Bačić

J. Chem. Phys. 159, 174302 (2023)

https://doi.org/10.1063/5.0173751

Published: November 2023

View article titled, H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Includes: Supplementary data

Journal Articles

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 158, 234109 (2023)

https://doi.org/10.1063/5.0156976

Published: June 2023

View article titled, HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Includes: Supplementary data

Journal Articles

Erratum: “Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions” [J. Chem. Phys. 157, 194103 (2022)]

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 157, 239902 (2022)

https://doi.org/10.1063/5.0137134

Published: December 2022

View article titled, Erratum: “Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions” [J. Chem. Phys. 157, 194103 (2022)]

Journal Articles

Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 157, 194103 (2022)

https://doi.org/10.1063/5.0128550

Published: November 2022

View article titled, Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions

Includes: Supplementary data

Journal Articles

H₂O inside the fullerene C₆₀: Inelastic neutron scattering spectrum from rigorous quantum calculations

Minzhong Xu, Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 156, 124101 (2022)

https://doi.org/10.1063/5.0086842

Published: March 2022

View article titled, H2O inside the fullerene C60: Inelastic neutron scattering spectrum from rigorous quantum calculations

Journal Articles

Intermolecular rovibrational states of the H₂O–CO₂ and D₂O–CO₂ van der Waals complexes

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 156, 064301 (2022)

https://doi.org/10.1063/5.0083754

Published: February 2022

View article titled, Intermolecular rovibrational states of the H2O–CO2 and D2O–CO2 van der Waals complexes

Journal Articles

Intra- and intermolecular rovibrational states of HCl-H₂O and DCl-H₂O dimers from full-dimensional and fully coupled quantum calculations

Peter M. Felker, Zlatko Bačić

Chin. J. Chem. Phys. 34, 728–740 (2021)

https://doi.org/10.1063/1674-0068/cjcp2110189

Published: December 2021

View article titled, Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations

Journal Articles

H₂O–CO and D₂O–CO complexes: Intra- and intermolecular rovibrational states from full-dimensional and fully coupled quantum calculations

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 153, 074107 (2020)

https://doi.org/10.1063/5.0020566

Published: August 2020

View article titled, H2O–CO and D2O–CO complexes: Intra- and intermolecular rovibrational states from full-dimensional and fully coupled quantum calculations

Includes: Supplementary data

Journal Articles

Benzene–H₂O and benzene–HDO: Fully coupled nine-dimensional quantum calculations of flexible H₂O/HDO intramolecular vibrational excitations and intermolecular states of the dimers, and their infrared and Raman spectra using compact bases

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 152, 124103 (2020)

https://doi.org/10.1063/5.0002515

Published: March 2020

View article titled, Benzene–H2O and benzene–HDO: Fully coupled nine-dimensional quantum calculations of flexible H2O/HDO intramolecular vibrational excitations and intermolecular states of the dimers, and their infrared and Raman spectra using compact bases

Includes: Supplementary data

Journal Articles

Flexible water molecule in C₆₀: Intramolecular vibrational frequencies and translation-rotation eigenstates from fully coupled nine-dimensional quantum calculations with small basis sets

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 152, 014108 (2020)

https://doi.org/10.1063/1.5138992

Published: January 2020

View article titled, Flexible water molecule in C60: Intramolecular vibrational frequencies and translation-rotation eigenstates from fully coupled nine-dimensional quantum calculations with small basis sets

Includes: Supplementary data

Journal Articles

Intramolecular stretching vibrational states and frequency shifts of ( H 2 ) 2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

Peter M. Felker, David Lauvergnat, Yohann Scribano, David M. Benoit, Zlatko Bačić

J. Chem. Phys. 151, 124311 (2019)

https://doi.org/10.1063/1.5124051

Published: September 2019

View article titled, Intramolecular stretching vibrational states and frequency shifts of ( H 2 ) 2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

Journal Articles

Weakly bound molecular dimers: Intramolecular vibrational fundamentals, overtones, and tunneling splittings from full-dimensional quantum calculations using compact contracted bases of intramolecular and low-energy rigid-monomer intermolecular eigenstates

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 151, 024305 (2019)

https://doi.org/10.1063/1.5111131

Published: July 2019

View article titled, Weakly bound molecular dimers: Intramolecular vibrational fundamentals, overtones, and tunneling splittings from full-dimensional quantum calculations using compact contracted bases of intramolecular and low-energy rigid-monomer intermolecular eigenstates

Journal Articles

H₂, HD, and D₂ in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates

David Lauvergnat, Peter Felker, Yohann Scribano, David M. Benoit, Zlatko Bačić

J. Chem. Phys. 150, 154303 (2019)

https://doi.org/10.1063/1.5090573

Published: April 2019

View article titled, H2, HD, and D2 in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates

Journal Articles

Perspective: Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking

Zlatko Bačić

J. Chem. Phys. 149, 100901 (2018)

https://doi.org/10.1063/1.5049358

Published: September 2018

View article titled, Perspective: Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking

Journal Articles

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates

Anna Powers, Yohann Scribano, David Lauvergnat, Elsy Mebe, David M. Benoit, Zlatko Bačić

J. Chem. Phys. 148, 144304 (2018)

https://doi.org/10.1063/1.5024884

Published: April 2018

View article titled, The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates

Journal Articles

An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions

Joseph R. Cendagorta, Zlatko Bačić, Mark E. Tuckerman

J. Chem. Phys. 148, 102340 (2018)

https://doi.org/10.1063/1.5005543

Published: February 2018

View article titled, An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions

Includes: Supplementary data

Journal Articles

Electric-dipole-coupled H₂O@C₆₀ dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 146, 084303 (2017)

https://doi.org/10.1063/1.4976526

Published: February 2017

View article titled, Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations

Includes: Supplementary data

Journal Articles

Translation-rotation states of H₂ in C₆₀: New insights from a perturbation-theory treatment

Peter M. Felker, Zlatko Bačić

J. Chem. Phys. 145, 084310 (2016)

https://doi.org/10.1063/1.4961650

Published: August 2016

View article titled, Translation-rotation states of H2 in C60: New insights from a perturbation-theory treatment

Includes: Supplementary data

NARROW

Topics

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

H₂O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Erratum: “Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions” [J. Chem. Phys. 157, 194103 (2022)]

Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions

H₂O inside the fullerene C₆₀: Inelastic neutron scattering spectrum from rigorous quantum calculations

Intermolecular rovibrational states of the H₂O–CO₂ and D₂O–CO₂ van der Waals complexes

Intra- and intermolecular rovibrational states of HCl-H₂O and DCl-H₂O dimers from full-dimensional and fully coupled quantum calculations

H₂O–CO and D₂O–CO complexes: Intra- and intermolecular rovibrational states from full-dimensional and fully coupled quantum calculations

Benzene–H₂O and benzene–HDO: Fully coupled nine-dimensional quantum calculations of flexible H₂O/HDO intramolecular vibrational excitations and intermolecular states of the dimers, and their infrared and Raman spectra using compact bases

Flexible water molecule in C₆₀: Intramolecular vibrational frequencies and translation-rotation eigenstates from fully coupled nine-dimensional quantum calculations with small basis sets

Intramolecular stretching vibrational states and frequency shifts of ( H 2 ) 2 confined inside the large cage of clathrate hydrate from an eight-dimensional quantum treatment using small basis sets

Weakly bound molecular dimers: Intramolecular vibrational fundamentals, overtones, and tunneling splittings from full-dimensional quantum calculations using compact contracted bases of intramolecular and low-energy rigid-monomer intermolecular eigenstates

H₂, HD, and D₂ in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates

Perspective: Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates

An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions

Electric-dipole-coupled H₂O@C₆₀ dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations

Translation-rotation states of H₂ in C₆₀: New insights from a perturbation-theory treatment

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