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Variational vibrational states of HCOOH

Journal of Molecular Spectroscopy(2022)

Cited 8|Views2
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Abstract
Vibrational states of the formic acid molecule are converged using the GENIUSH–Smolyak approach and the potential energy surface taken from Tew and Mizukami (2016). The quantum nuclear motion is described by using the cis-trans torsional coordinate and eight curvilinear normal coordinates defined with respect to an instantaneous reference configuration changing as a function of the torsional degree of freedom. Harmonic oscillator basis functions are used for the curvilinear normal coordinates, a Fourier basis for the torsional coordinate, and a simple basis pruning condition is combined with a Smolyak integration grid. Trans, cis, and delocalized vibrational states are reported up to and slightly beyond the isomerization barrier.
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Key words
Formic acid,Large-amplitude motion,Curvilinear normal coordinate,Variational vibrational computation,Smolyak quadrature
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