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Franke, Peter R., Stanton, John F. (2023) Rotamers of Methanediol: Composite Ab Initio Predictions of Structures, Frequencies, and Rovibrational Constants. The Journal of Physical Chemistry A, 127 (4) 924-937 doi:10.1021/acs.jpca.2c06686

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Reference TypeJournal (article/letter/editorial)
TitleRotamers of Methanediol: Composite Ab Initio Predictions of Structures, Frequencies, and Rovibrational Constants
JournalThe Journal of Physical Chemistry A
AuthorsFranke, Peter R.Author
Stanton, John F.Author
Year2023 (February 2)Volume127
Issue4
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c06686Search in ResearchGate
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Mindat Ref. ID15691353Long-form Identifiermindat:1:5:15691353:1
GUID0
Full ReferenceFranke, Peter R., Stanton, John F. (2023) Rotamers of Methanediol: Composite Ab Initio Predictions of Structures, Frequencies, and Rovibrational Constants. The Journal of Physical Chemistry A, 127 (4) 924-937 doi:10.1021/acs.jpca.2c06686
Plain TextFranke, Peter R., Stanton, John F. (2023) Rotamers of Methanediol: Composite Ab Initio Predictions of Structures, Frequencies, and Rovibrational Constants. The Journal of Physical Chemistry A, 127 (4) 924-937 doi:10.1021/acs.jpca.2c06686
In(2023, February) The Journal of Physical Chemistry A Vol. 127 (4) American Chemical Society (ACS)

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Franke, Peter R., Douberly, Gary E. (2018) Rotamers of Isoprene: Infrared Spectroscopy in Helium Droplets and Ab Initio Thermochemistry. The Journal of Physical Chemistry A, 122 (1). 148-158 doi:10.1021/acs.jpca.7b10260
Foreman, Madison M., Stanton, John F., Weber, J. Mathias (2023) Relation Between Bond Angle and Carbon–Oxygen Stretching Frequencies in CO2–Containing Compounds. The Journal of Physical Chemistry A, 127 (46) 9717-9722 doi:10.1021/acs.jpca.3c05082
Nguyen, Thanh Lam, Ravishankara, A. R., Franke, Peter R., Stanton, John F. (2021) Thermal Decomposition of CH3O: A Curious Case of Pressure-Dependent Tunneling Effects. The Journal of Physical Chemistry A, 125 (31) 6761-6771 doi:10.1021/acs.jpca.1c05885
Bentley, Megan R.; Franke, Peter R.; Weflen, Kaila E.; Bross, David H.; Ruscic, Branko; Stanton, John F. (2025) Discrepancies between Theory and Experiment in Determining the Ionization Energy of NF3. The Journal of Physical Chemistry A, 129 (15). doi:10.1021/acs.jpca.5c00613
Lau, Jascha A., DeWitt, Martin, Franke, Peter R., Stanton, John F., Neumark, Daniel M. (2025) High-Resolution Photoelectron Spectroscopy of NO3– Vibrationally Excited Along Its ν3 Mode. The Journal of Physical Chemistry A, 129 (6). doi:10.1021/acs.jpca.4c07682
Nguyen, Thanh Lam, Stanton, John F., Barker, John R. (2011) Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H2→ H2O + H and Isotopologues. The Journal of Physical Chemistry A, 115 (20). 5118-5126 doi:10.1021/jp2022743
Sahoo, Nitai P., Franke, Peter R., Stanton, John F. (2024) On the performance of composite schemes in determining equilibrium molecular structures. Journal of Computational Chemistry, 45 (16) 1419-1427 doi:10.1002/jcc.27312
Nguyen, Thanh Lam, Stanton, John F. (2014) Accurate ab Initio Thermal Rate Constants for Reaction of O(3P) with H2 and Isotopic Analogues. The Journal of Physical Chemistry A, 118 (27). 4918-4928 doi:10.1021/jp5037124
Brown, Alaina R., Franke, Peter R., Douberly, Gary E. (2017) Helium Nanodroplet Isolation of the Cyclobutyl, 1-Methylallyl, and Allylcarbinyl Radicals: Infrared Spectroscopy and Ab Initio Computations. The Journal of Physical Chemistry A, 121 (40). 7576-7587 doi:10.1021/acs.jpca.7b07852
Davis, Megan C., Garrett, Noah R., Fortenberry, Ryan C. (2023) F12+EOM Quartic Force Fields for Rovibrational Predictions of Electronically Excited States. The Journal of Physical Chemistry A, 127 (22) 4771-4779 doi:10.1021/acs.jpca.3c00072
Weston, Ralph E., Nguyen, Thanh Lam, Stanton, John F., Barker, John R. (2013) HO + CO Reaction Rates and H/D Kinetic Isotope Effects: Master Equation Models with ab Initio SCTST Rate Constants. The Journal of Physical Chemistry A, 117 (5). 821-835 doi:10.1021/jp311928w
 
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