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Duarte, Leonardo J., Richter, Wagner E., Silva, Arnaldo F., Bruns, Roy E. (2020) Quantum chemical intensity determinations of overlapped gas phase infrared bands. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 230. 118067 doi:10.1016/j.saa.2020.118067

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Reference TypeJournal (article/letter/editorial)
TitleQuantum chemical intensity determinations of overlapped gas phase infrared bands
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsDuarte, Leonardo J.Author
Richter, Wagner E.Author
Silva, Arnaldo F.Author
Bruns, Roy E.Author
Year2020 (April)Volume230
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2020.118067Search in ResearchGate
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Mindat Ref. ID16401847Long-form Identifiermindat:1:5:16401847:1
GUID0
Full ReferenceDuarte, Leonardo J., Richter, Wagner E., Silva, Arnaldo F., Bruns, Roy E. (2020) Quantum chemical intensity determinations of overlapped gas phase infrared bands. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 230. 118067 doi:10.1016/j.saa.2020.118067
Plain TextDuarte, Leonardo J., Richter, Wagner E., Silva, Arnaldo F., Bruns, Roy E. (2020) Quantum chemical intensity determinations of overlapped gas phase infrared bands. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 230. 118067 doi:10.1016/j.saa.2020.118067
In(2020) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 230. Elsevier BV

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Duarte, Leonardo J., Silva, Arnaldo F., Richter, Wagner E., Bruns, Roy E. (2018) FTIR and dispersive gas phase fundamental infrared intensities of the fluorochloromethanes: Comparison with QCISD/cc-pVTZ results. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 205. 269-275 doi:10.1016/j.saa.2018.07.020
Richter, Wagner E., Duarte, Leonardo J., Bruns, Roy E. (2021) Atomic charge and atomic dipole modeling of gas-phase infrared intensities of fundamental bands for out-of-plane CH and CF bending vibrations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 251. 119393 doi:10.1016/j.saa.2020.119393
Duarte, Leonardo J., Bruns, Roy E. (2019) FTIR and dispersive gas phase absolute infrared intensities of hydrocarbon fundamental bands. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 214. 1-6 doi:10.1016/j.saa.2019.01.072
Richter, Wagner E., Duarte, Leonardo J., Bruns, Roy E. (2022) Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 271. 120891 doi:10.1016/j.saa.2022.120891
Richter, Wagner E., Silva, Arnaldo F., Pitoli, Andrew C.L., Vazquez, Pedro A.M., Bruns, Roy E. (2013) QTAIM charge–charge flux–dipole flux models for the fundamental infrared intensities of BF3 and BCl3. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 116. 136-142 doi:10.1016/j.saa.2013.07.005
Richter, Wagner E., Bruns, Roy E. (2016) Revisiting the integrated infrared intensities and atomic polar tensors of the boron trihalides. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 164. 123-127 doi:10.1016/j.saa.2016.04.013
Duarte, Leonardo J., Silva, Arnaldo F., Richter, Wagner E., Bruns, Roy E. (2019) Infrared Intensification and Hydrogen Bond Stabilization: Beyond Point Charges. The Journal of Physical Chemistry A, 123 (30). 6482-6490 doi:10.1021/acs.jpca.9b03105
Duarte, Leonardo J., Richter, Wagner E., Silva, Arnaldo F., Bruns, Roy E. (2017) Quantum Theory of Atoms in Molecules Charge–Charge Transfer–Dipolar Polarization Classification of Infrared Intensities. The Journal of Physical Chemistry A, 121 (42). 8115-8123 doi:10.1021/acs.jpca.7b08031
Richter, Wagner E., Silva, Arnaldo F., Bruns, Roy E. (2017) Atomic polarizations necessary for coherent infrared intensity modeling with theoretical calculations. The Journal of Chemical Physics, 146 (13). 134107pp. doi:10.1063/1.4979574
Silva, Arnaldo F., Richter, Wagner E., Bassi, Adalberto B. M. S., Bruns, Roy E. (2015) Dynamic atomic contributions to infrared intensities of fundamental bands. Physical Chemistry Chemical Physics, 17 (45). 30378-30388 doi:10.1039/c5cp04949k
Richter, Wagner E., Silva, Arnaldo F., Vidal, Luciano N., Bruns, Roy E. (2016) Characteristic infrared intensities of carbonyl stretching vibrations. Physical Chemistry Chemical Physics, 18 (26). 17575-17585 doi:10.1039/c6cp01035k
 
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