Variational vibrational states of HCOOH

Abstract

Vibrational states of the formic acid molecule are converged using the GENIUSH-Smolyak approach and the potential energy surface taken from [D. Tew and W. Mizukami, J. Phys. Chem. A 120, 9815 (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.

References in corpus (3)

• Towards breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions
• Rovibrational quantum dynamical computations for deuterated isotopologues of the methane-water dimer
• Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates

Cited by in corpus (5)

• Exact quantum dynamics developments for floppy molecular systems and complexes
• Variational Vibrational States of Methanol (12D)
• Vibrational infrared and Raman spectrum of HCOOH from variational computations
• CH${}_4\cdot$F${}^{-}$ revisited: Full-dimensional ab initio potential energy surface and variational vibrational states
• Exact quantum dynamics of methanol: full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states