A paradox of grid-based representation techniques: accurate eigenvalues from inaccurate matrix elements

Rotating full- and reduced-dimensional quantum chemical models of molecules

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator

(2010) Gerd Schiffel et al.   CHEMICAL PHYSICS

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

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II

(2010) Jonathan Tennyson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H+3 up to dissociation

(2010) Tamás Szidarovszky et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

(2008) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces

(2008) F. F. Crim   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA