On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations.

ABSTRACT: The key feature of matrix-isolation infrared (MI-IR) spectroscopy is the isolation of single guest molecules in a host system at cryogenic conditions. The matrix mostly hinders rotation of the guest molecule, providing access to pure vibrational features. Vibrational self-consistent field (VSCF) and configuration interaction computations (VCI) on ab initio multimode potential energy surfaces (PES) give rise to anharmonic vibrational spectra. In a single-sourced combination of these experimental and computational approaches, we have established an iterative spectroscopic characterization procedure. The present article reviews the scope of this procedure by highlighting the strengths and limitations based on the examples of water, carbon dioxide, methane, methanol, and fluoroethane. An asses

SUBMITTER: Dinu DF 

PROVIDER: S-EPMC7652801 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature