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Title: Confirmation of gaseous methanediol from state-of-the-art theoretical rovibrational characterization
High-level rovibrational characterization of methanediol, the simplest geminal diol, using state-of-the-art, purely ab initio techniques unequivocally confirms previously reported gas phase preparation of this simplest geminal diol in its C 2 conformation. The F12-TZ-cCR and F12-DZ-cCR quartic force fields (QFFs) utilized in this work are among the largest coupled cluster-based anharmonic frequencies computed to date, and they match the experimental band origins of the spectral features in the 980–1100 cm −1 range to within 3 cm −1 , representing a significant improvement over previous studies. The simulated spectrum also matches the experimental spectrum in the strong Q branch feature and qualitative shape of the 980–1100 cm −1 region. Additionally, the full set of rotational constants, anharmonic vibrational frequencies, and quartic and sextic distortion constants are provided for both the lowest energy C 2 conformer as well as the slightly higher C s conformer. Several vibrational modes have intensities of 60 km mol −1 or higher, facilitating potential astronomical or atmospheric detection of methanediol or further identification in laboratory work especially now that gas phase synthesis of this molecule has been established.  more » « less
Award ID(s):
1757220
PAR ID:
10417594
Author(s) / Creator(s):
; ;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
24
Issue:
31
ISSN:
1463-9076
Page Range / eLocation ID:
18552 to 18558
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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