Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study.

ABSTRACT: In an effort to provide the first accurate structural and spectroscopic characterization of the quasi-linear chain HONCO in its electronic ground state, state-of-the-art computational approaches mainly based on coupled-cluster (CC) theory have been employed. Equilibrium geometries have been calculated by means of a composite scheme based on CC calculations that incorporates up to the quadruple excitations and accounts for the extrapolation to the complete basis set limit and core correlation effects. This approach is proven to provide molecular structures with an accuracy better than 0.001 Å and 0.05° for bond lengths and angles, respectively. Incorporation of vibrational effects permits this level of theory to predict rotational constants with an estimated accuracy of 0.1% or better. Vibr

SUBMITTER: Puzzarini C 

PROVIDER: S-EPMC10658623 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature