Variational vibrational states of HCOOH
نویسندگان
چکیده
Vibrational states of the formic acid molecule are converged using GENIUSH-Smolyak approach and potential energy surface taken from [D. Tew W. Mizukami, J. Phys. Chem. A 120, 9815 (2016)]. The quantum nuclear motion is described by $cis$-$trans$ torsional coordinate eight curvilinear normal coordinates defined with respect to an instantaneous reference configuration changing as a function degree freedom. Harmonic oscillator basis functions used for coordinates, Fourier coordinate, simple pruning condition combined Smolyak integration grid. $Trans$, $cis$, $delocalized$ vibrational reported up slightly beyond isomerization barrier.
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ژورنال
عنوان ژورنال: Journal of Molecular Spectroscopy
سال: 2022
ISSN: ['0022-2852', '1096-083X']
DOI: https://doi.org/10.1016/j.jms.2022.111617