First Principles Rovibronic Absorption Spectra of HF Molecule.

ABSTRACT: An ab initio study on the rovibronic spectroscopy of the hydrogen fluoride HF molecule is reported based on using high-level electronic structure computations and accurate calculations of the Schrödinger equation for the nuclear motion. A combination of empirical and ab initio methods is used to generate a spectroscopic model and a corresponding line list of the HF molecule. The line lists cover the B1Σ+-X1Σ+$$ {\mathrm{B}}^1{\Sigma}^{+}-{\mathrm{X}}^1{\Sigma}^{+} $$ and C1Π-X1Σ+$$ {\mathrm{C}}^1\Pi -{\mathrm{X}}^1{\Sigma}^{+} $$ band systems. Rovibronic absorption spectra are simulated in the form of temperature-dependent cross sections for these bands. Comparisons between our simulated absorption cross section and the available experimental ones show overall consistency. Calculated radia

SUBMITTER: Abu El Kher N 

PROVIDER: S-EPMC12930379 | biostudies-literature | 2026 Mar

REPOSITORIES: biostudies-literature