First-Principles Molecular Dynamics Simulations of Infrared and Raman Vibrational Spectra of H₅O₂⁺, D₅O₂⁺, DH₄O₂⁺, and D₄HO₂⁺ from 50 to 300 K.

ABSTRACT: We report molecular dynamics simulations of infrared (IR) and Raman spectra of H₅O₂⁺ and its deuterium-substituted analogs. We use the well-tested HBB potential and dipole surfaces along with a recently fitted polarizability surface of CCSD(T)/aug-cc-pVTZ quality. The focus of the present work is to provide new insights into the O···O stretch region, located in the [500-700] cm^-1 spectral range, by means of analyzing the spectra over a broad range of temperatures: from 50 to 300 K. Also, rovibrational thermal averaging was performed to untangle the unusually complex spectra of partially deuterated isotopologues DH₄O₂⁺ and D₄HO₂⁺ with H and D minority species in both internal (int)

SUBMITTER: Omodemi O 

PROVIDER: S-EPMC12581142 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature