Academic department under which the project should be listed

CSM - Chemistry and Biochemistry

Faculty Sponsor Name

Martina Kaledin

Abstract (300 words maximum)

We report infrared (IR) and Raman vibrational spectra of H5O2+ protonated water dimer using computational chemistry methods, the normal mode analysis (NMA), and molecular dynamics (MD) simulations. Various computational methods and basis sets were used. We also located the H5O2+ stationary points on the potential energy surface using the Gaussian 16 program. The H5O2+ Zundel complex serves as a benchmark system to study the proton transfer process. We also investigated IR and Raman intensities of other deuterated analogs, such as D5O2+, D4HO2+, and H4D+O2.

Proton transfer frequencies estimated using the NMA method at the MP2/aug-cc-pVTZ level of theory for H5O2+, D5O2+, D4HO2+, and H4D+O2 were 911.3 cm-1, 660.2 cm-1, 831.2 cm-1, and 719.6 cm-1, respectively. Corresponding CCSD(T)/aug-cc-pVTZ values using the analytical potential energy surface were 861 cm-1, 627 cm-1, 786 cm-1, and 692 cm-1. Proton motion in H5O2+ yields high IR activities, while OH-stretch vibrations show strong Raman activities. Currently, we are running MD simulations at 100 K and 300 K to obtain IR and Raman spectra. This computational work will provide the baseline information to assess the anharmonic effects in the vibrational spectra.

Disciplines

Chemistry | Numerical Analysis and Scientific Computing

Project Type

Poster

How will this be presented?

Yes, synchronously via Teams

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Molecular dynamics simulations of vibrational infrared and Raman spectra of H5O2+

We report infrared (IR) and Raman vibrational spectra of H5O2+ protonated water dimer using computational chemistry methods, the normal mode analysis (NMA), and molecular dynamics (MD) simulations. Various computational methods and basis sets were used. We also located the H5O2+ stationary points on the potential energy surface using the Gaussian 16 program. The H5O2+ Zundel complex serves as a benchmark system to study the proton transfer process. We also investigated IR and Raman intensities of other deuterated analogs, such as D5O2+, D4HO2+, and H4D+O2.

Proton transfer frequencies estimated using the NMA method at the MP2/aug-cc-pVTZ level of theory for H5O2+, D5O2+, D4HO2+, and H4D+O2 were 911.3 cm-1, 660.2 cm-1, 831.2 cm-1, and 719.6 cm-1, respectively. Corresponding CCSD(T)/aug-cc-pVTZ values using the analytical potential energy surface were 861 cm-1, 627 cm-1, 786 cm-1, and 692 cm-1. Proton motion in H5O2+ yields high IR activities, while OH-stretch vibrations show strong Raman activities. Currently, we are running MD simulations at 100 K and 300 K to obtain IR and Raman spectra. This computational work will provide the baseline information to assess the anharmonic effects in the vibrational spectra.

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