1-20 of 94
Anharmonicity constants
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Vibrational dynamics of iron pentacarbonyl [Fe(CO)5] in liquid alkanes revisited

Available to Purchase
Armel Jouan, Mindaugas Jonusas, Julien Vincent, Sylvie Bernhardt, Michel Tauvy, Marc Jacquart, Jan Helbing, Wutharath Chin, Claudine Crépin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234305 (2025)
https://doi.org/10.1063/5.0266728
Published: June 2025
View articletitled, Vibrational dynamics of iron pentacarbonyl [Fe(CO)5] in liquid alkanes revisited
Open the PDF for Vibrational dynamics of iron pentacarbonyl [Fe(CO)5] in liquid alkanes revisited in another window
Journal Articles

High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands

Available to Purchase
Sathapana Chawananon, Manuel Goubet, Olivier Pirali, Robert Georges, Anthony Roucou, Ikram Hadj Said, María Luisa Senent, Arnaud Cuisset, Pierre Asselin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014308 (2024)
https://doi.org/10.1063/5.0213834
Published: July 2024
View articletitled, High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands
Open the PDF for High resolution far-infrared synchrotron spectroscopy of 2-furfural conformers: Fundamental and hot bands in another window
Journal Articles

The effect of machine learning predicted anharmonic frequencies on thermodynamic properties of fluid hydrogen fluoride

Available to Purchase
Jamoliddin Khanifaev, Tim Schrader, Eva Perlt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124302 (2024)
https://doi.org/10.1063/5.0195386
Published: March 2024
View articletitled, The effect of machine learning predicted anharmonic frequencies on thermodynamic properties of fluid hydrogen fluoride
Open the PDF for The effect of machine learning predicted anharmonic frequencies on thermodynamic properties of fluid hydrogen fluoride in another window
Includes: Supplementary data
Journal Articles

FTIR matrix isolation study of CDF3 in the region of CD stretching vibration: The spectroscopic manifestation of the Fermi resonance effects

Available to Purchase
R. E. Asfin, S. M. Melikova, A. V. Domanskaya, K. S. Rutkowski, D. N. Shchepkin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044304 (2023)
https://doi.org/10.1063/5.0158729
Published: July 2023
View articletitled, FTIR matrix isolation study of CDF3 in the region of CD stretching vibration: The spectroscopic manifestation of the Fermi resonance effects
Open the PDF for FTIR matrix isolation study of CDF3 in the region of CD stretching vibration: The spectroscopic manifestation of the Fermi resonance effects in another window
Includes: Supplementary data
Journal Articles

Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit

Free
Marcus A. Bartlett, Arianna H. Kazez, Henry F. Schaefer, Wesley D. Allen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 094304 (2019)
https://doi.org/10.1063/1.5110291
Published: September 2019
View articletitled, Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit
Open the PDF for Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit in another window
Includes: Supplementary data
Journal Articles

Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results

Free
Justin Z. Gong, Devin A. Matthews, P. Bryan Changala, John F. Stanton
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 114102 (2018)
https://doi.org/10.1063/1.5040360
Published: September 2018
View articletitled, Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results
Open the PDF for Fourth-order vibrational perturbation theory with the Watson Hamiltonian: Report of working equations and preliminary results in another window
Includes: Supplementary data
Journal Articles

Anharmonic effects in the quantum cluster equilibrium method

Available to Purchase
Michael von Domaros, Eva Perlt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 124114 (2017)
https://doi.org/10.1063/1.4978958
Published: March 2017
View articletitled, Anharmonic effects in the quantum cluster equilibrium method
Open the PDF for Anharmonic effects in the quantum cluster equilibrium method in another window
Includes: Supplementary data
Journal Articles

Erratum: “Coupled-cluster based basis sets for valence correlation calculations” [J. Chem. Phys. 144, 104106 (2016)]

Free
Daniel Claudino, Ricardo Gargano, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 019901 (2016)
https://doi.org/10.1063/1.4954989
Published: July 2016
View articletitled, Erratum: “Coupled-cluster based basis sets for valence correlation calculations” [J. Chem. Phys. 144, 104106 (2016)]
Open the PDF for Erratum: “Coupled-cluster based basis sets for valence correlation calculations” [J. Chem. Phys. 144, 104106 (2016)] in another window
Journal Articles

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

Free
Michael Roemelt, Sheng Guo, Garnet K.-L. Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 204113 (2016)
https://doi.org/10.1063/1.4950757
Published: May 2016
View articletitled, A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions
Open the PDF for A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions in another window
Journal Articles

Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl

Free
David H. Bross, Kirk A. Peterson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 184313 (2015)
https://doi.org/10.1063/1.4935492
Published: November 2015
View articletitled, Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl
Open the PDF for Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl in another window
Includes: Supplementary data
Journal Articles

Towards a global model of spin-orbit coupling in the halocarbenes

Available to Purchase
Silver Nyambo, Cyrus Karshenas, Scott A. Reid, Phalgun Lolur, Richard Dawes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 214304 (2015)
https://doi.org/10.1063/1.4921466
Published: June 2015
View articletitled, Towards a global model of spin-orbit coupling in the halocarbenes
Open the PDF for Towards a global model of spin-orbit coupling in the halocarbenes in another window
Includes: Supplementary data
Journal Articles

High resolution IR diode laser study of collisional energy transfer between highly vibrationally excited monofluorobenzene and CO2: The effect of donor fluorination on strong collision energy transfer

Available to Purchase
Kilyoung Kim, Alan M. Johnson, Amber L. Powell, Deborah G. Mitchell, Eric T. Sevy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 234306 (2014)
https://doi.org/10.1063/1.4903252
Published: December 2014
View articletitled, High resolution IR diode laser study of collisional energy transfer between highly vibrationally excited monofluorobenzene and CO2: The effect of donor fluorination on strong collision energy transfer
Open the PDF for High resolution IR diode laser study of collisional energy transfer between highly vibrationally excited monofluorobenzene and CO2: The effect of donor fluorination on strong collision energy transfer in another window
Journal Articles

Interacting pairs in natural orbital functional theory

Available to Purchase
M. Piris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 044107 (2014)
https://doi.org/10.1063/1.4890653
Published: July 2014
View articletitled, Interacting pairs in natural orbital functional theory
Open the PDF for Interacting pairs in natural orbital functional theory in another window
Journal Articles

Comment on “Fermi resonance in solid CO2 under pressure” [J. Chem. Phys. 138, 074501 (2013)]

Free
G. Cardini, V. Schettino
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 177101 (2014)
https://doi.org/10.1063/1.4873690
Published: May 2014
View articletitled, Comment on “Fermi resonance in solid CO2 under pressure” [J. Chem. Phys. 138, 074501 (2013)]
Open the PDF for Comment on “Fermi resonance in solid CO2 under pressure” [J. Chem. Phys. 138, 074501 (2013)] in another window
Journal Articles

The high-resolution infrared spectrum of DC4H from 450 to 1100 cm−1: Overtone, combination, and hot bands

Available to Purchase
L. Bizzocchi, F. Tamassia, C. Degli Esposti, L. Dore, L. Fusina, M. Villa, E. Canè
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 154308 (2013)
https://doi.org/10.1063/1.4824656
Published: October 2013
View articletitled, The high-resolution infrared spectrum of DC4H from 450 to 1100 cm−1: Overtone, combination, and hot bands
Open the PDF for The high-resolution infrared spectrum of DC4H from 450 to 1100 cm−1: Overtone, combination, and hot bands in another window
Includes: Supplementary data
Journal Articles

The nature of the superoxide radical anion in water

Available to Purchase
Ireneusz Janik, G. N. R. Tripathi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 014302 (2013)
https://doi.org/10.1063/1.4811697
Published: July 2013
View articletitled, The nature of the superoxide radical anion in water
Open the PDF for The nature of the superoxide radical anion in water in another window
Journal Articles

From light-scattering measurements to polarizability derivatives in vibrational Raman spectroscopy: The 2ν5 overtone of SF6

Available to Purchase
D. Kremer, F. Rachet, M. Chrysos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 174308 (2013)
https://doi.org/10.1063/1.4803160
Published: May 2013
View articletitled, From light-scattering measurements to polarizability derivatives in vibrational Raman spectroscopy: The 2ν5 overtone of SF6
Open the PDF for From light-scattering measurements to polarizability derivatives in vibrational Raman spectroscopy: The 2ν5 overtone of SF6 in another window
Journal Articles

Rovibronically selected and resolved two-color laser photoionization and photoelectron study of titanium monoxide cation

Available to Purchase
Huang Huang, Zhihong Luo, Yih Chung Chang, Kai-Chung Lau, C. Y. Ng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 174309 (2013)
https://doi.org/10.1063/1.4803161
Published: May 2013
View articletitled, Rovibronically selected and resolved two-color laser photoionization and photoelectron study of titanium monoxide cation
Open the PDF for Rovibronically selected and resolved two-color laser photoionization and photoelectron study of titanium monoxide cation in another window
Journal Articles

Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

Available to Purchase
Thomas Halverson, Bill Poirier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 224101 (2012)
https://doi.org/10.1063/1.4769402
Published: December 2012
View articletitled, Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice
Open the PDF for Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice in another window
Includes: Supplementary data
Journal Articles

Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer

Free
F. Kollipost, R. Wugt Larsen, A. V. Domanskaya, M. Nörenberg, M. A. Suhm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 151101 (2012)
https://doi.org/10.1063/1.4704827
Published: April 2012
View articletitled, Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer
Open the PDF for Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer in another window
Includes: Supplementary data