15 citations · 35 across the 4 of their papers we have counts for
4 papers
Methane dimer rovibrational states and Raman transition moments
Alberto Martín Santa Daría, Gustavo Avila, Edit Mátyus
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface repo…
Vibrational infrared and Raman spectrum of HCOOH from variational computations
Gustavo Avila, Alberto Martín Santa Daría, Edit Mátyus
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm beyond the zero-point vibrational energy with the GENIUSH-Smoly…
Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: case study for the methane-water dimer
Alberto Martín Santa Daría, Gustavo Avila, Edit Mátyus
The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of [X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 154, 124112 (2021)…
Fingerprint region of the formic acid dimer: variational vibrational computations in curvilinear coordinates
Alberto Martin Santa Daria, Gustavo Avila, Edit Matyus
Curvilinear kinetic energy models are developed for variational nuclear motion computations including the inter- and the low-frequency intra-molecular degrees of freedom of the for…