<i>Ab Initio</i> Studies on Spectroscopic Constants for the HAsO Molecule

Xu, Qiushuang; Wang, Meishan; Zhao, Yanliang

doi:10.1021/acs.jpca.7b01665

Cited by 7 publications

(1 citation statement)

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“…These functions expand the internuclear Watson Hamiltonian's potential energy via a fourth-order Taylor series and are used in astrochemical applications to support telescopic surveys [25][26][27][28][29]. This computational methodology produces spectroscopic data for individual molecules and also features good experimental agreement [30][31][32][33]. Therefore, QFF-rendered data characterizes and can ultimately aid in identifying molecules present in astrochemistry.…”

Section: Introductionmentioning

confidence: 99%

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

Harwick

Fortenberry

2023

Molecules

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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 current work points to all four molecules’ strong IR activity, coupled with large intensities, thus suggesting the potential for JWST detection. Although Si(O)OSi possesses a permanent dipole moment significantly larger than those of the other molecules of present interest, the significant abundance of the potential precursor carbon monoxide suggests that the dicarbon dioxide molecules may yet be observable in the microwave region of the electromagnetic spectrum. Thus, this present work details the likely existence and detectability of these four cyclic molecules, providing updated implications compared to previous work performed both experimentally and computationally.

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