Characterizing Infrared Spectra of OH^-·(H₂O)₂ and OH^-·(H₂O)₃ with Constrained Nuclear-Electronic Orbital Molecular Dynamics.

ABSTRACT: The vibrational spectra of OH^-·(H₂O)_n clusters for small n have been well established experimentally, with fundamental modes largely assigned. However, clear assignment of highly anharmonic modes and combination bands associated with strong hydrogen bonds, which often manifest as broad spectral features, remains challenging. In this work, we employ constrained nuclear-electronic orbital molecular dynamics (CNEO-MD) to provide detailed peak assignments and plausible physical interpretations for the vibrational spectra of OH^-·(H₂O)_n clusters with n = 2 and 3. The CNEO framework incorporates nuclear quantum effects, particularly nuclear quantum delocalization, through the underlying effective potential ener

SUBMITTER: Liu Z 

PROVIDER: S-EPMC12581138 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature