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Correction to “Solvated Nuclear–Electronic Orbital Structure and Dynamics”Click to copy article linkArticle link copied!
- Andrew Wildman
- Zhen TaoZhen TaoMore by Zhen Tao
- Luning Zhao
- Sharon Hammes-Schiffer*
- Xiaosong Li*
This publication is licensed for personal use by The American Chemical Society.
Ground State NEO-PCM
Figure 1
Figure 1. Energetics of HCN in a variety of solvents with a classical proton description (circles) and with a NEO protonic wave function (crosses). The protonic zero-point energy is shown with triangles.
Figure 2
Figure 2. Molecular dipole moment (top) and C–H bond length (bottom) of HCN in a variety of solvents with a classical description (circles) and with a NEO protonic wave function (crosses).
Vibrational Solvatochromic Shifts
Solvated Proton Transfer Dynamics
Figure 5
Figure 5. Excited state intramolecular proton transfer in oHBA in vacuum (top) and in water (bottom) for the restricted excited state geometry. The distance between the expectation value of the transferring proton position and the donor oxygen (blue) and acceptor oxygen (red) is given as a function of time. The crossing for both cases is marked with the vertical dashed line.
Supporting Information
The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jctc.2c01120.
The Supporting Information has also been revised using results obtained with the corrected code, including computational details and additional simulations (PDF)
Terms & Conditions
Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.
Author Information
- Sharon Hammes-Schiffer;
https://orcid.org/0000-0002-3782-6995 - Xiaosong Li;https://orcid.org/0000-0001-7341-6240
- Andrew Wildman;https://orcid.org/0000-0001-7013-6550
- Luning Zhao;https://orcid.org/0000-0002-8989-3751
Acknowledgments
We thank Mathew Chow and Ben Link for identifying the issue and producing the corrected results.
References
This article references 2 other publications.
- 1Forney, D.; Jacox, M. E.; Thompson, W. E. Infrared Spectra of trans-HOCO, HCOOH+, and HCO2– Trapped in Solid Neon. J. Chem. Phys. 2003, 119, 10814– 10823, DOI: 10.1063/1.1621382Google Scholar1https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD3sXovVSgu7c%253D&md5=21e663a321293c4547fe68def878c493Infrared spectra of trans-HOCO, HCOOH+, and HCO2- trapped in solid neonForney, Daniel; Jacox, Marilyn E.; Thompson, Warren E.Journal of Chemical Physics (2003), 119 (20), 10814-10823CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)When a Ne:HCOOH sample is codeposited at ca. 5 K with neon atoms that have been passed through a microwave discharge, new absorptions appear in the IR spectrum of the resulting solid that can be assigned to trans-HOCO, trans-HCOOH+, and HCO2-. The absorptions of trans-HOCO are readily identified by a comparison with those previously reported for that mol. trapped in solid argon. Preliminary assignments of IR absorptions of HOCO+, confirmed in studies using another exptl. system, are also suggested. The identifications of trans-HCOOH+ and of HCO2- are aided by study of the photodestruction characteristics of these products when the deposit is exposed to various wavelengths of visible and UV radiation, by an anal. of the spectra obtained from isotopically substituted samples, and by a comparison with the results of ab initio and d. functional calcns. Three previously unidentified vibrational fundamentals of trans-HCOOH+ have been assigned, as have been four vibrational fundamentals of HCO2-, in the inert, nonionic environment of solid neon. The CH-stretching fundamental of HCO2- appears at an exceptionally low frequency. The results of d. functional calcns. of the structures and vibrational fundamentals of trans-HCOOH+, HCO2-, the W(C2v) structure of C(OH)+2, and cis- and trans-HCOOH- are given.
- 2Ito, K.; Bernstein, H. J. The Vibrational Spectra of the Formate, Acetate, and Oxalate Ions. Can. J. Chem. 1956, 34, 170– 178, DOI: 10.1139/v56-021Google Scholar2https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaG2sXhtFGnug%253D%253D&md5=35aa433229cfec37c85ee2fed3bb6609The vibrational spectra of the formate, acetate, and oxalate ionsIto, K.; Bernstein, H. J.Canadian Journal of Chemistry (1956), 34 (), 170-8CODEN: CJCHAG; ISSN:0008-4042.Infrared spectra of the formate, acetate, and oxalate ions were obtained both for the solid salts and solns. in H2O and D2O. Raman spectra of these ions with depolarization ratios were obtained in aq. soln. For the heavy acetate ion, CD3COO-, the Raman spectrum in aq. soln. and the infrared spectrum of the solid were obtained. From these data, vibrational assignments were made which differ slightly for the light and heavy acetate ions, and more markedly for the oxalate ion from earlier work (Jones and McLaren, C.A. 49, 2190h; Douville, et al., C.A. 39, 51778). For the formate ion, previous assignments were confirmed (Fonteyne, C.A. 38, 28636).
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Figure 1
Figure 1. Energetics of HCN in a variety of solvents with a classical proton description (circles) and with a NEO protonic wave function (crosses). The protonic zero-point energy is shown with triangles.
Figure 2
Figure 2. Molecular dipole moment (top) and C–H bond length (bottom) of HCN in a variety of solvents with a classical description (circles) and with a NEO protonic wave function (crosses).
Figure 5
Figure 5. Excited state intramolecular proton transfer in oHBA in vacuum (top) and in water (bottom) for the restricted excited state geometry. The distance between the expectation value of the transferring proton position and the donor oxygen (blue) and acceptor oxygen (red) is given as a function of time. The crossing for both cases is marked with the vertical dashed line.
References
This article references 2 other publications.
- 1Forney, D.; Jacox, M. E.; Thompson, W. E. Infrared Spectra of trans-HOCO, HCOOH+, and HCO2– Trapped in Solid Neon. J. Chem. Phys. 2003, 119, 10814– 10823, DOI: 10.1063/1.16213821https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BD3sXovVSgu7c%253D&md5=21e663a321293c4547fe68def878c493Infrared spectra of trans-HOCO, HCOOH+, and HCO2- trapped in solid neonForney, Daniel; Jacox, Marilyn E.; Thompson, Warren E.Journal of Chemical Physics (2003), 119 (20), 10814-10823CODEN: JCPSA6; ISSN:0021-9606. (American Institute of Physics)When a Ne:HCOOH sample is codeposited at ca. 5 K with neon atoms that have been passed through a microwave discharge, new absorptions appear in the IR spectrum of the resulting solid that can be assigned to trans-HOCO, trans-HCOOH+, and HCO2-. The absorptions of trans-HOCO are readily identified by a comparison with those previously reported for that mol. trapped in solid argon. Preliminary assignments of IR absorptions of HOCO+, confirmed in studies using another exptl. system, are also suggested. The identifications of trans-HCOOH+ and of HCO2- are aided by study of the photodestruction characteristics of these products when the deposit is exposed to various wavelengths of visible and UV radiation, by an anal. of the spectra obtained from isotopically substituted samples, and by a comparison with the results of ab initio and d. functional calcns. Three previously unidentified vibrational fundamentals of trans-HCOOH+ have been assigned, as have been four vibrational fundamentals of HCO2-, in the inert, nonionic environment of solid neon. The CH-stretching fundamental of HCO2- appears at an exceptionally low frequency. The results of d. functional calcns. of the structures and vibrational fundamentals of trans-HCOOH+, HCO2-, the W(C2v) structure of C(OH)+2, and cis- and trans-HCOOH- are given.
- 2Ito, K.; Bernstein, H. J. The Vibrational Spectra of the Formate, Acetate, and Oxalate Ions. Can. J. Chem. 1956, 34, 170– 178, DOI: 10.1139/v56-0212https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADyaG2sXhtFGnug%253D%253D&md5=35aa433229cfec37c85ee2fed3bb6609The vibrational spectra of the formate, acetate, and oxalate ionsIto, K.; Bernstein, H. J.Canadian Journal of Chemistry (1956), 34 (), 170-8CODEN: CJCHAG; ISSN:0008-4042.Infrared spectra of the formate, acetate, and oxalate ions were obtained both for the solid salts and solns. in H2O and D2O. Raman spectra of these ions with depolarization ratios were obtained in aq. soln. For the heavy acetate ion, CD3COO-, the Raman spectrum in aq. soln. and the infrared spectrum of the solid were obtained. From these data, vibrational assignments were made which differ slightly for the light and heavy acetate ions, and more markedly for the oxalate ion from earlier work (Jones and McLaren, C.A. 49, 2190h; Douville, et al., C.A. 39, 51778). For the formate ion, previous assignments were confirmed (Fonteyne, C.A. 38, 28636).
Supporting Information
Supporting Information
The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jctc.2c01120.
The Supporting Information has also been revised using results obtained with the corrected code, including computational details and additional simulations (PDF)
Terms & Conditions
Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.