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A new ground electronic state potential energy surface of HeLiH⁺: Analytical representation and investigation of the dynamics of He + LiH⁺ (v = 0, j = 0) → LiHe⁺ + H reaction

Ajay Mohan Singh Rawat, Mohammed Alamgir, Sugata Goswami, Susanta Mahapatra

J. Chem. Phys. 161, 124308 (2024)

https://doi.org/10.1063/5.0230496

Published: September 2024

View articletitled, A new ground electronic state potential energy surface of HeLiH+: Analytical representation and investigation of the dynamics of He + LiH+ (v = 0, j = 0) → LiHe+ + H reaction

Journal Articles

Millimeter-wave and high-resolution infrared spectroscopy of the low-lying vibrational states of pyridazine isotopologues

Brian J. Esselman, Maria A. Zdanovskaia, Brent K. Amberger, Joshua D. Shutter, Andrew N. Owen, Brant E. Billinghurst, Jianbao Zhao, Zbigniew Kisiel, R. Claude Woods, Robert J. McMahon

J. Chem. Phys. 160, 194301 (2024)

https://doi.org/10.1063/5.0205488

Published: May 2024

View articletitled, Millimeter-wave and high-resolution infrared spectroscopy of the low-lying vibrational states of pyridazine isotopologues

Includes: Supplementary data

Journal Articles

Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants

Maria A. Zdanovskaia, Peter R. Franke, Brian J. Esselman, Brant E. Billinghurst, Jianbao Zhao, John F. Stanton, R. Claude Woods, Robert J. McMahon

J. Chem. Phys. 158, 044301 (2023)

https://doi.org/10.1063/5.0137340

Published: January 2023

View articletitled, Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants

Includes: Supplementary data

Journal Articles

Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations

Martin Tschöpe, Guntram Rauhut

J. Chem. Phys. 157, 234105 (2022)

https://doi.org/10.1063/5.0129828

Published: December 2022

View articletitled, Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations

Journal Articles

Extended coupled-states approximation for full-dimensional quantum treatments of rovibrationally inelastic scattering between atoms and triatomic molecules

Dongzheng Yang, Daiqian Xie, Hua Guo

J. Chem. Phys. 157, 164111 (2022)

https://doi.org/10.1063/5.0120536

Published: October 2022

View articletitled, Extended coupled-states approximation for full-dimensional quantum treatments of rovibrationally inelastic scattering between atoms and triatomic molecules

Journal Articles

Determination of spectroscopic constants from rovibrational configuration interaction calculations

Dennis F. Dinu, Martin Tschöpe, Benjamin Schröder, Klaus R. Liedl, Guntram Rauhut

J. Chem. Phys. 157, 154107 (2022)

https://doi.org/10.1063/5.0116018

Published: October 2022

View articletitled, Determination of spectroscopic constants from rovibrational configuration interaction calculations

Journal Articles

Efficient computational methods for rovibrational transition rates in molecular collisions

Taha Selim, Ad van der Avoird, Gerrit C. Groenenboom

J. Chem. Phys. 157, 064105 (2022)

https://doi.org/10.1063/5.0102224

Published: August 2022

View articletitled, Efficient computational methods for rovibrational transition rates in molecular collisions

Journal Articles

Tunneling motion and splitting in the CH₂OH radical: (Sub-)millimeter wave spectrum analysis

L. H. Coudert, O. Chitarra, J.-T. Spaniol, J.-C. Loison, M.-A. Martin-Drumel, O. Pirali

J. Chem. Phys. 156, 244301 (2022)

https://doi.org/10.1063/5.0095242

Published: June 2022

View articletitled, Tunneling motion and splitting in the CH2OH radical: (Sub-)millimeter wave spectrum analysis

Includes: Supplementary data

Journal Articles

Observation of rotationally dependent fine-structure branching ratios near the predissociation threshold N(²D_5/2,3/2) + N(²D_5/2,3/2) of ¹⁴N₂

Pan Jiang, Liya Lu, Hong Gao

J. Chem. Phys. 156, 191101 (2022)

https://doi.org/10.1063/5.0093426

Published: May 2022

View articletitled, Observation of rotationally dependent fine-structure branching ratios near the predissociation threshold N(2D5/2,3/2) + N(2D5/2,3/2) of 14N2

Includes: Supplementary data

Journal Articles

The He– H 3 + complex. II. Infrared predissociation spectrum and energy term diagram

Thomas Salomon, Stefan Brackertz, Oskar Asvany, Igor Savić, Dieter Gerlich, Michael E. Harding, Filippo Lipparini, Jürgen Gauss, Ad van der Avoird, Stephan Schlemmer

J. Chem. Phys. 156, 144308 (2022)

https://doi.org/10.1063/5.0087427

Published: April 2022

View articletitled, The He– H 3 + complex. II. Infrared predissociation spectrum and energy term diagram

Includes: Supplementary data

Journal Articles

The He– H 3 + complex. I. Vibration-rotation-tunneling states and transition probabilities

Michael E. Harding, Filippo Lipparini, Jürgen Gauss, Dieter Gerlich, Stephan Schlemmer, Ad van der Avoird

J. Chem. Phys. 156, 144307 (2022)

https://doi.org/10.1063/5.0087357

Published: April 2022

View articletitled, The He– H 3 + complex. I. Vibration-rotation-tunneling states and transition probabilities

Includes: Supplementary data

Journal Articles

High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region

Ya-Chu Chan, Andrew Kortyna, David J. Nesbitt

J. Chem. Phys. 156, 014304 (2022)

https://doi.org/10.1063/5.0077341

Published: January 2022

View articletitled, High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region

Includes: Supplementary data

Journal Articles

Nuclear-spin conversion analysis of ν ₂ + ν ₄ combination band of crystalline methane in phase II

Takeru Sugimoto, Koichiro Yamakawa

J. Chem. Phys. 154, 026101 (2021)

https://doi.org/10.1063/5.0031272

Published: January 2021

View articletitled, Nuclear-spin conversion analysis of ν 2 + ν 4 combination band of crystalline methane in phase II

Journal Articles

The effects of proton tunneling, ¹⁴N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine

Kenneth J. Koziol, Wolfgang Stahl, Ha Vinh Lam Nguyen

J. Chem. Phys. 153, 184308 (2020)

https://doi.org/10.1063/5.0025650

Published: November 2020

View articletitled, The effects of proton tunneling, 14N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine

Includes: Supplementary data

Journal Articles

Rotational and fine structure of open-shell molecules in nearly degenerate electronic states. II. Interpretation of experimentally determined interstate coupling parameters of alkoxy radicals

Yi Yan, Ketan Sharma, Terry A. Miller, Jinjun Liu

J. Chem. Phys. 153, 174306 (2020)

https://doi.org/10.1063/5.0026212

Published: November 2020

View articletitled, Rotational and fine structure of open-shell molecules in nearly degenerate electronic states. II. Interpretation of experimentally determined interstate coupling parameters of alkoxy radicals

Includes: Supplementary data

Journal Articles

Spectra of CO₂–N₂ dimer in the 4.2 μ m region: Symmetry breaking of the intramolecular CO₂ bend, the intermolecular bend, and higher K-values for the fundamental

A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi

J. Chem. Phys. 153, 014303 (2020)

https://doi.org/10.1063/5.0012531

Published: July 2020

View articletitled, Spectra of CO2–N2 dimer in the 4.2 μ m region: Symmetry breaking of the intramolecular CO2 bend, the intermolecular bend, and higher K-values for the fundamental

Includes: Supplementary data

Journal Articles

Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules

Sebastian Erfort, Martin Tschöpe, Guntram Rauhut

J. Chem. Phys. 152, 244104 (2020)

https://doi.org/10.1063/5.0011832

Published: June 2020

View articletitled, Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules

Journal Articles

The role of rotation–vibration coupling in symmetric and asymmetric isotopomers of ozone

Igor Gayday, Alexander Teplukhin, Brian K. Kendrick, Dmitri Babikov

J. Chem. Phys. 152, 144104 (2020)

https://doi.org/10.1063/1.5141365

Published: April 2020

View articletitled, The role of rotation–vibration coupling in symmetric and asymmetric isotopomers of ozone

Includes: Supplementary data

Journal Articles

High-resolution infrared spectroscopy of HCF in the CH stretch region

Kirstin D. Doney, Andrew Kortyna, David J. Nesbitt

J. Chem. Phys. 152, 014305 (2020)

https://doi.org/10.1063/1.5133397

Published: January 2020

View articletitled, High-resolution infrared spectroscopy of HCF in the CH stretch region

Includes: Supplementary data

Journal Articles

Electronic and vibrational structure in the S_{and S₁ states of corannulene}

Ayumi Kanaoka, Hiromi Tohyama, Sachi Kunishige, Toshiharu Katori, Akiko Nishiyama, Masatoshi Misono, Naofumi Nakayama, Hidehiro Sakurai, Masashi Tsuge, Masaaki Baba

J. Chem. Phys. 151, 234305 (2019)

https://doi.org/10.1063/1.5129852

Published: December 2019

View articletitled, Electronic and vibrational structure in the S and S1 states of corannulene

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A new ground electronic state potential energy surface of HeLiH⁺: Analytical representation and investigation of the dynamics of He + LiH⁺ (v = 0, j = 0) → LiHe⁺ + H reaction

Millimeter-wave and high-resolution infrared spectroscopy of the low-lying vibrational states of pyridazine isotopologues

Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants

Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations

Extended coupled-states approximation for full-dimensional quantum treatments of rovibrationally inelastic scattering between atoms and triatomic molecules

Determination of spectroscopic constants from rovibrational configuration interaction calculations

Efficient computational methods for rovibrational transition rates in molecular collisions

Tunneling motion and splitting in the CH₂OH radical: (Sub-)millimeter wave spectrum analysis

Observation of rotationally dependent fine-structure branching ratios near the predissociation threshold N(²D_5/2,3/2) + N(²D_5/2,3/2) of ¹⁴N₂

The He– H 3 + complex. II. Infrared predissociation spectrum and energy term diagram

The He– H 3 + complex. I. Vibration-rotation-tunneling states and transition probabilities

High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region

Nuclear-spin conversion analysis of ν ₂ + ν ₄ combination band of crystalline methane in phase II

The effects of proton tunneling, ¹⁴N quadrupole coupling, and methyl internal rotations in the microwave spectrum of ethyl methyl amine

Rotational and fine structure of open-shell molecules in nearly degenerate electronic states. II. Interpretation of experimentally determined interstate coupling parameters of alkoxy radicals

Spectra of CO₂–N₂ dimer in the 4.2 μ m region: Symmetry breaking of the intramolecular CO₂ bend, the intermolecular bend, and higher K-values for the fundamental

Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules

The role of rotation–vibration coupling in symmetric and asymmetric isotopomers of ozone

High-resolution infrared spectroscopy of HCF in the CH stretch region

Electronic and vibrational structure in the S_{and S₁ states of corannulene}

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