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Journal Articles

Ab initio anharmonic analysis of complex vibrational spectra of phenylacetylene and fluorophenylacetylenes in the acetylenic and aromatic C–H stretching region

Sumitra Singh, Qian-Rui Huang, Jake A. Tan, Jer-Lai Kuo, G. Naresh Patwari

J. Chem. Phys. 159, 104302 (2023)

https://doi.org/10.1063/5.0160700

Published: September 2023

View article titled, Ab initio anharmonic analysis of complex vibrational spectra of phenylacetylene and fluorophenylacetylenes in the acetylenic and aromatic C–H stretching region

Includes: Supplementary data

Journal Articles

Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations

Philip M. Nelson, Zachary L. Glick, C. David Sherrill

J. Chem. Phys. 159, 094104 (2023)

https://doi.org/10.1063/5.0168608

Published: September 2023

View article titled, Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations

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

R. E. Asfin, S. M. Melikova, A. V. Domanskaya, K. S. Rutkowski, D. N. Shchepkin

J. Chem. Phys. 159, 044304 (2023)

https://doi.org/10.1063/5.0158729

Published: July 2023

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

Includes: Supplementary data

Journal Articles

Inhibition of vibrational energy flow within an aromatic scaffold via heavy atom effect

Majid Hassani, Christopher J. Mallon, Judith N. Monzy, Andrew J. Schmitz, Scott H. Brewer, Edward E. Fenlon, Matthew J. Tucker

J. Chem. Phys. 158, 224201 (2023)

https://doi.org/10.1063/5.0153760

Published: June 2023

View article titled, Inhibition of vibrational energy flow within an aromatic scaffold via heavy atom effect

Includes: Supplementary data

Journal Articles

Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces

Ren-Hui Zheng, Wen-Mei Wei, Shuo-Cang Zhang

J. Chem. Phys. 158, 074701 (2023)

https://doi.org/10.1063/5.0139895

Published: February 2023

View article titled, Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces

Includes: Supplementary data

Journal Articles

Comparative study of the H and D abstraction in the H + CH₃D reaction with a ten-dimensional quantum dynamics model

Mingjuan Yang, Tong Cheng, Rui Zheng, Hongwei Song, Minghui Yang

J. Chem. Phys. 157, 224302 (2022)

https://doi.org/10.1063/5.0130603

Published: December 2022

View article titled, Comparative study of the H and D abstraction in the H + CH3D reaction with a ten-dimensional quantum dynamics model

Journal Articles

Vibrational mode-specific polarization effect in circularly polarized stimulated Raman scattering

Yuhui Li, Tao Li, Yuanqin Yu, Jin Sun, Xiaoguo Zhou, Rui Zhang, Shilin Liu

J. Chem. Phys. 157, 204201 (2022)

https://doi.org/10.1063/5.0124727

Published: November 2022

View article titled, Vibrational mode-specific polarization effect in circularly polarized stimulated Raman scattering

Includes: Supplementary data

Journal Articles

A wave function correction-based approach to the identification of resonances for vibrational perturbation theory

Mark A. Boyer, Anne B. McCoy

J. Chem. Phys. 157, 164113 (2022)

https://doi.org/10.1063/5.0121915

Published: October 2022

View article titled, A wave function correction-based approach to the identification of resonances for vibrational perturbation theory

Includes: Supplementary data

Journal Articles

Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes

Liangyi Chen, Zifan Ma, Joseph A. Fournier

J. Chem. Phys. 157, 154308 (2022)

https://doi.org/10.1063/5.0122777

Published: October 2022

View article titled, Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes

Includes: Supplementary data

Journal Articles

A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N₄H⁺: A polarizability-driven first principles molecular dynamics study

Oluwaseun Omodemi, Ramsay Revennaugh, Janiyah Riley, Alexey L. Kaledin, Martina Kaledin

J. Chem. Phys. 157, 154303 (2022)

https://doi.org/10.1063/5.0119251

Published: October 2022

View article titled, A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N4H+: A polarizability-driven first principles molecular dynamics study

Includes: Supplementary data

Journal Articles

Stochastic multi-configuration time-dependent Hartree for dissipative quantum dynamics with strong intramolecular coupling

Souvik Mandal, Fabien Gatti, Oussama Bindech, Roberto Marquardt, Jean Christophe Tremblay

J. Chem. Phys. 157, 144105 (2022)

https://doi.org/10.1063/5.0105308

Published: October 2022

View article titled, Stochastic multi-configuration time-dependent Hartree for dissipative quantum dynamics with strong intramolecular coupling

Journal Articles

Mechanisms of the antiferro-electric ordering in superprotonic conductors Cs₃H(SeO₄)₂ and Cs₃D(SeO₄)₂

Hiroshi Matsui, Kakeru Fukuda, Saki Takano, Yuka Ikemoto, Takahiko Sasaki, Yasumitsu Matsuo

J. Chem. Phys. 156, 204504 (2022)

https://doi.org/10.1063/5.0088230

Published: May 2022

View article titled, Mechanisms of the antiferro-electric ordering in superprotonic conductors Cs3H(SeO4)2 and Cs3D(SeO4)2

Journal Articles

Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X⁻ · HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group

Santino J. Stropoli, Thien Khuu, Mark A. Boyer, Natalia V. Karimova, Coire F. Gavin-Hanner, Sayoni Mitra, Anton L. Lachowicz, Nan Yang, R. Benny Gerber, Anne B. McCoy, Mark A. Johnson

J. Chem. Phys. 156, 174303 (2022)

https://doi.org/10.1063/5.0083078

Published: May 2022

View article titled, Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X− · HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group

Includes: Supplementary data

Journal Articles

Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI)

Benjamin Schröder, Guntram Rauhut

J. Chem. Phys. 156, 174103 (2022)

https://doi.org/10.1063/5.0085082

Published: May 2022

View article titled, Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI)

Includes: Supplementary data

Journal Articles

Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator

Souvik Mandal, Fabien Gatti, Oussama Bindech, Roberto Marquardt, Jean-Christophe Tremblay

J. Chem. Phys. 156, 094109 (2022)

https://doi.org/10.1063/5.0079735

Published: March 2022

View article titled, Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator

Includes: Supplementary data

Journal Articles

Vibrational treatment of hydroxylamine in valence coordinates

Falk Richter, P. Carbonnière

J. Chem. Phys. 156, 084306 (2022)

https://doi.org/10.1063/5.0081289

Published: February 2022

View article titled, Vibrational treatment of hydroxylamine in valence coordinates

Includes: Supplementary data

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

Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy

Arman Nejad, Katharina A. E. Meyer, Franz Kollipost, Zhifeng Xue, Martin A. Suhm

J. Chem. Phys. 155, 224301 (2021)

https://doi.org/10.1063/5.0075272

Published: December 2021

View article titled, Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy

Includes: Supplementary data

Journal Articles

Structural and vibrational characterization of HCO⁺ and Rg–HCO⁺, Rg = {He, Ne, Ar, Kr, and Xe}

Jake A. Tan, Soon Teh, Jer-Lai Kuo

J. Chem. Phys. 155, 174306 (2021)

https://doi.org/10.1063/5.0069726

Published: November 2021

View article titled, Structural and vibrational characterization of HCO+ and Rg–HCO+, Rg = {He, Ne, Ar, Kr, and Xe}

Journal Articles

Determination of temperature-dependent Fermi resonance in acetonitrile–water binary solution by two-dimensional correlation Raman spectroscopy

Xianwen Cao, Lu Xing, Ying Wang, Shenghan Wang, Chenglin Sun, Zhiwei Men

J. Chem. Phys. 155, 124302 (2021)

https://doi.org/10.1063/5.0060969

Published: September 2021

View article titled, Determination of temperature-dependent Fermi resonance in acetonitrile–water binary solution by two-dimensional correlation Raman spectroscopy

Includes: Supplementary data

NARROW

Topics

Ab initio anharmonic analysis of complex vibrational spectra of phenylacetylene and fluorophenylacetylenes in the acetylenic and aromatic C–H stretching region

Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations

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

Inhibition of vibrational energy flow within an aromatic scaffold via heavy atom effect

Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces

Comparative study of the H and D abstraction in the H + CH₃D reaction with a ten-dimensional quantum dynamics model

Vibrational mode-specific polarization effect in circularly polarized stimulated Raman scattering

A wave function correction-based approach to the identification of resonances for vibrational perturbation theory

Origins of the diffuse shared proton vibrational signatures in proton-coupled electron transfer model dyad complexes

A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N₄H⁺: A polarizability-driven first principles molecular dynamics study

Stochastic multi-configuration time-dependent Hartree for dissipative quantum dynamics with strong intramolecular coupling

Mechanisms of the antiferro-electric ordering in superprotonic conductors Cs₃H(SeO₄)₂ and Cs₃D(SeO₄)₂

Electronic and mechanical anharmonicities in the vibrational spectra of the H-bonded, cryogenically cooled X⁻ · HOCl (X=Cl, Br, I) complexes: Characterization of the strong anionic H-bond to an acidic OH group

Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI)

Multidimensional stochastic dissipative quantum dynamics using a Lindblad operator

Vibrational treatment of hydroxylamine in valence coordinates

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

Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy

Structural and vibrational characterization of HCO⁺ and Rg–HCO⁺, Rg = {He, Ne, Ar, Kr, and Xe}

Determination of temperature-dependent Fermi resonance in acetonitrile–water binary solution by two-dimensional correlation Raman spectroscopy

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