Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

(2010) Attila G. Császár et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Energy Localization in Molecules, Bifurcation Phenomena, and Their Spectroscopic Signatures: The Global View

(2009) Stavros C. Farantos et al.   CHEMICAL REVIEWS

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule†

(2009) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O

(2009) Jonathan Tennyson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Infrared signatures of the NCCO radical

(2009) Peter R. Schreiner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Capture of hydroxymethylene and its fast disappearance through tunnelling

(2008) Peter R. Schreiner et al.   NATURE