Absorption Spectra of Acetylene, Vinylidene, and Their Deuterated Isotopologues on Ab Initio Potential Energy and Dipole Moment Surfaces

Journal Article · Mon Apr 22 00:00:00 EDT 2019 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.9b02662· OSTI ID:1598422

Chang, Jing ^[1]; Guo, Lifen ^[2]; Wang, Ruifang ^[2]; Mou, Jie ^[2]; Ren, Haisheng ^[2]; Ma, Jianyi ^[2]; Guo, Hua ^[3]

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1. Sichuan Univ., Chengdu (China); University of New Mexico
2. Sichuan Univ., Chengdu (China)
3. Univ. of New Mexico, Albuquerque, NM (United States)

Here, the absorption spectra of acetylene (HCCH) and vinylidene (H₂CC) as well as their deuterated isotopologues are investigated theoretically on a near spectroscopically accurate full-dimensional potential energy surface reported in an earlier publication, using dipole moment surfaces reported in this work, which are constructed with a neural network method from a large number of ab initio data points. These global surfaces cover not only the deep acetylene well, but also the vinylidene well, as well as the transition region between the two isomers. The agreement with available experimental data for acetylene is excellent, validating both the potential energy surface and the dipole moment surfaces. The infrared spectra of vinylidene and its deuterated isotopologues are predicted. The potential and dipole moment surfaces lay the foundation for future spectroscopic studies of the acetylene-vinylidene isomerization involving large amplitude motions.

• Research Organization: Univ. of New Mexico, Albuquerque, NM (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Grant/Contract Number: SC0015997
• OSTI ID: 1598422
• Journal Information: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 19 Vol. 123; ISSN 1089-5639
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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