Spectroscopic Constants and Anharmonic Vibrational Frequencies of C(O)OC, c-C₂O₂ and Their Silicon-Containing Analogues.

ABSTRACT: Comets are likely to contain various carbon oxide molecules potentially including C(O)OC and c-C2O2 on their surfaces and comae, as well as their silicon-substituted analogues possibly playing a role in the formation of interstellar dust grains. In this work, high-level quantum chemical data are provided to support such potential future astrophysical detection through the generation of predicted rovibrational data. Laboratory-based chemistry would also benefit from such aforementioned computational benchmarking considering these molecules' historic computational and experimental elusiveness. Coupled-cluster singles, doubles, and perturbative triples, the F12b formalism, and the cc-pCVTZ-F12 basis set garner the rapid, yet highly trusted F12-TcCR level of theory leveraged presently. This cu

SUBMITTER: Harwick OA 

PROVIDER: S-EPMC10254651 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature