Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH<sub>3</sub>–CO–CH<sub>3</sub>) from Explicitly Correlated Ab Initio Methods
نویسندگان
چکیده
Geometric and spectroscopic parameters are determined using explicitly correlated coupled cluster ab initio calculations (CCSD(T)-F12) for five monosubstituted isotopologues of acetone containing 1...
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ژورنال
عنوان ژورنال: ACS earth and space chemistry
سال: 2021
ISSN: ['2472-3452']
DOI: https://doi.org/10.1021/acsearthspacechem.1c00010