Academic department under which the project should be listed

CSM - Chemistry and Biochemistry

Faculty Sponsor Name

Martina Kaledin

Disciplines

Chemistry | Numerical Analysis and Scientific Computing

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.

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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