Transition state theory is central to our understanding of chemical reaction dynamics. We
demonstrate a method for extracting transition state energies and properties from a …

We propose a method for solving the time-independent Schrödinger equation based on the
von Neumann (vN) lattice of phase space Gaussians. By incorporating periodic boundary …

Communication: An accurate calculation of the S1 C2H2 cis-trans isomerization barrier height |
The Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text …

A systematic analysis of the S 1-trans (⁠| ${\rm\tilde A} $| A ̃ 1 A u) state of acetylene, using
IR-UV double resonance along with one-photon fluorescence excitation spectra, has …

The ungerade vibrational levels of the 1Au (S1-trans) state of C2H2 lying in the region
45,800–46,550 cm− 1 have been assigned from IR–UV double resonance spectra. The aim …

We report novel experimental strategies that should prove instrumental in extending the
vibrational and rotational assignments of the S 1 state of acetylene, C 2 H 2, in the region of …

X ̃ 1 A 1 H 2 CO. We show that the algebraic operator expansion method with only linear
terms comprised of the basic operators is able to describe the main features of the level …

Franck-Condon vibrational overlap integrals for the $\tilde {A} $1$ A $ u-$\tilde {X} $1$ Σ
$$^{+} _ {g} $ transition in acetylene have been calculated in full dimension in the harmonic …

We calculate second-order vibrational perturbation theory (VPT2) anharmonic force fields for
the cis and trans conformers of S1 C2H2, and compare the results to experiment. The …

Reduced dimension variational calculations have been performed for the rovibrational level
structure of the S 1 state of acetylene. The state exhibits an unusually complicated level …