A new linearized approach was proposed for the Polarizability Tensor Surfaces (PTS) that yields a unique solution to the least-squares fitting problem and provides a competitive level of accuracy compared to the non-linear PTS model. We used the previously reported B3LYP/6-31+G(d) configurations for CH<sub>4</sub> and generated a new PTS at the MP2/aug-cc-pVDZ level of theory. The performance of the linearly parametrized functional form for the CH<sub>4</sub> PTS is examined. Driven molecular dynamics (DMD) method, in conjunction with an analytic PES calculated using MP2/aug-cc-pVDZ energies, was used to identify and assign Raman vibrational modes. At each resonant frequency, atomic coordinates, the absorbed energies, driving forces, and polarizability tensors were collected and visualized. This computational work will provide an efficient yet accurate method to simulate Raman vibrational spectra of medium-sized molecules.

Analytic models of Raman vibrational spectra of methane

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.