We apply and assess the utility of DMD for the purpose of investigating complex spectral features in N2H+···OC, N2D+···OC, C2O4H-, C2O4D- and (HCOOH)2. The proton transfer as a vibrational motion consists of diffuse qualities that can be accounted for with classical and quantum chemical analyses. Classical approaches yield a wealth of information about vibrational spectra at a reduced cost, as in the case of previously investigated N4H+. The isoelectronic N2H+···OC has a smaller dipole moment than N4H+ and a calculated DMD parallel H+ transfer frequency of 1800 cm-1, disagreeing with the VCI (1541 cm-1) and VPT2 (1620 cm-1) values. However, the perpendicular H+ bending mode is evaluated at 910 cm-1, in good agreement with VCI (954 cm-1). Combination bands were recovered at 980 and 1980 cm-1, with weaker absorptions featured at 450 and 380 cm-1. In C2O4H-, the O-H stretch DMD value was in good agreement with the experiment. The brightest experimental peak in the O-H stretching region was ωmax= 2945 cm-1, while the DMD value for the motion was ν1 = 3000 cm-1. C2O4H- combination bands were characterized at 800-850, 1505, and 1450 cm-1 were assigned using the analysis of the atomic motion along the trajectory. Rudimentary explicit solvation effects were explored for C2O4H- and Coupled Cluster PES scans were performed to support all results. A combination band of O-H and C-H in-plane bending was found in the H+ transfer region for (HCOOH)2 using the 2D-IR DMD procedure.
","abstract_html":"<p>We apply and assess the utility of DMD for the purpose of investigating complex spectral features in N<sub>2</sub>H<sup>+</sup>···OC, N<sub>2</sub>D<sup>+</sup>···OC, C<sub>2</sub>O<sub>4</sub>H<sup>-</sup>, C<sub>2</sub>O<sub>4</sub>D<sup>-</sup> and (HCOOH)<sub>2</sub>. The proton transfer as a vibrational motion consists of diffuse qualities that can be accounted for with classical and quantum chemical analyses. Classical approaches yield a wealth of information about vibrational spectra at a reduced cost, as in the case of previously investigated N<sub>4</sub>H<sup>+</sup>. The isoelectronic N<sub>2</sub>H<sup>+</sup>···OC has a smaller dipole moment than N<sub>4</sub>H<sup>+</sup> and a calculated DMD parallel H<sup>+</sup> transfer frequency of 1800 cm<sup>-1</sup>, disagreeing with the VCI (1541 cm<sup>-1</sup>) and VPT2 (1620 cm<sup>-1</sup>) values. However, the perpendicular H<sup>+</sup> bending mode is evaluated at 910 cm<sup>-1</sup>, in good agreement with VCI (954 cm<sup>-1</sup>). Combination bands were recovered at 980 and 1980 cm<sup>-1</sup>, with weaker absorptions featured at 450 and 380 cm<sup>-1</sup>. In C<sub>2</sub>O<sub>4</sub>H<sup>-</sup>, the O-H stretch DMD value was in good agreement with the experiment. The brightest experimental peak in the O-H stretching region was ω<sub>max</sub>= 2945 cm<sup>-1</sup>, while the DMD value for the motion was ν<sub>1</sub> = 3000 cm<sup>-1</sup>. C<sub>2</sub>O<sub>4</sub>H<sup>-</sup> combination bands were characterized at 800-850, 1505, and 1450 cm<sup>-1</sup> were assigned using the analysis of the atomic motion along the trajectory. Rudimentary explicit solvation effects were explored for C<sub>2</sub>O<sub>4</sub>H<sup>-</sup> and Coupled Cluster PES scans were performed to support all results. A combination band of O-H and C-H in-plane bending was found in the H<sup>+</sup> transfer region for (HCOOH)<sub>2</sub> using the 2D-IR DMD procedure.</p>","abstract_has_math":false,"creators":["Boutwell, Dalton"],"institution":null,"degree_name":"Master of Science in Chemical Sciences (MSCB)","degree_level":"Thesis","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["Martina Kaledin","Mark Mitchell","Michael Stollenz"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2021,"date_issued":"2021-06-15T07:00:00Z","date_published":"2021-06-15T07:00:00Z","updated_at":"2026-07-24T02:43:51Z","subjects":["Molecular Dynamics","Hydrogen Bonding","Computational Chemistry","Infrared Spectroscopy","Quantum Chemistry","Spectroscopy","Atomic, Molecular and Optical Physics","Chemistry","Other Computer Sciences","Physical Chemistry","Quantum Physics"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://digitalcommons.kennesaw.edu/mscs_etd/40","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Martina Kaledin","Mark Mitchell","Michael Stollenz"]},{"key":"dc:creator","label":"Author","values":["Boutwell, Dalton"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.available","label":"Dc Date Available","values":["2026-07-07T07:00:00Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science in Chemical Sciences (MSCB)"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Molecular Dynamics","Hydrogen Bonding","Computational Chemistry","Infrared Spectroscopy","Quantum Chemistry","Spectroscopy","Atomic, Molecular and Optical Physics","Chemistry","Other Computer Sciences","Physical Chemistry","Quantum Physics"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://digitalcommons.kennesaw.edu/mscs_etd/40"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["We apply and assess the utility of DMD for the purpose of investigating complex spectral features in N2H+···OC, N2D+···OC, C2O4H-, C2O4D- and (HCOOH)2. The proton transfer as a vibrational motion consists of diffuse qualities that can be accounted for with classical and quantum chemical analyses. Classical approaches yield a wealth of information about vibrational spectra at a reduced cost, as in the case of previously investigated N4H+. The isoelectronic N2H+···OC has a smaller dipole moment than N4H+ and a calculated DMD parallel H+ transfer frequency of 1800 cm-1, disagreeing with the VCI (1541 cm-1) and VPT2 (1620 cm-1) values. However, the perpendicular H+ bending mode is evaluated at 910 cm-1, in good agreement with VCI (954 cm-1). Combination bands were recovered at 980 and 1980 cm-1, with weaker absorptions featured at 450 and 380 cm-1. In C2O4H-, the O-H stretch DMD value was in good agreement with the experiment. The brightest experimental peak in the O-H stretching region was ωmax= 2945 cm-1, while the DMD value for the motion was ν1 = 3000 cm-1. C2O4H- combination bands were characterized at 800-850, 1505, and 1450 cm-1 were assigned using the analysis of the atomic motion along the trajectory. Rudimentary explicit solvation effects were explored for C2O4H- and Coupled Cluster PES scans were performed to support all results. A combination band of O-H and C-H in-plane bending was found in the H+ transfer region for (HCOOH)2 using the 2D-IR DMD procedure.
"]},{"key":"dc:title","label":"Title","values":["Characterizing the Vibrational Spectra of Hydrogen Bonded Systems with Molecular Dynamics Simulations and Quantum Chemical Methods"]}]}],"canonical_facts":{"dc:contributor":["Martina Kaledin","Mark Mitchell","Michael Stollenz"],"dc:creator":["Boutwell, Dalton"],"dc:date.available":["2026-07-07T07:00:00Z"],"dc:description.abstract":["We apply and assess the utility of DMD for the purpose of investigating complex spectral features in N2H+···OC, N2D+···OC, C2O4H-, C2O4D- and (HCOOH)2. The proton transfer as a vibrational motion consists of diffuse qualities that can be accounted for with classical and quantum chemical analyses. Classical approaches yield a wealth of information about vibrational spectra at a reduced cost, as in the case of previously investigated N4H+. The isoelectronic N2H+···OC has a smaller dipole moment than N4H+ and a calculated DMD parallel H+ transfer frequency of 1800 cm-1, disagreeing with the VCI (1541 cm-1) and VPT2 (1620 cm-1) values. However, the perpendicular H+ bending mode is evaluated at 910 cm-1, in good agreement with VCI (954 cm-1). Combination bands were recovered at 980 and 1980 cm-1, with weaker absorptions featured at 450 and 380 cm-1. In C2O4H-, the O-H stretch DMD value was in good agreement with the experiment. The brightest experimental peak in the O-H stretching region was ωmax= 2945 cm-1, while the DMD value for the motion was ν1 = 3000 cm-1. C2O4H- combination bands were characterized at 800-850, 1505, and 1450 cm-1 were assigned using the analysis of the atomic motion along the trajectory. Rudimentary explicit solvation effects were explored for C2O4H- and Coupled Cluster PES scans were performed to support all results. A combination band of O-H and C-H in-plane bending was found in the H+ transfer region for (HCOOH)2 using the 2D-IR DMD procedure.
"],"dc:identifier":["https://digitalcommons.kennesaw.edu/mscs_etd/40"],"dc:subject":["Molecular Dynamics","Hydrogen Bonding","Computational Chemistry","Infrared Spectroscopy","Quantum Chemistry","Spectroscopy","Atomic, Molecular and Optical Physics","Chemistry","Other Computer Sciences","Physical Chemistry","Quantum Physics"],"dc:title":["Characterizing the Vibrational Spectra of Hydrogen Bonded Systems with Molecular Dynamics Simulations and Quantum Chemical Methods"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["Master of Science in Chemical Sciences (MSCB)"]},"updated_at":"2026-07-24T02:43:51Z"}