Jonathan Tennyson

TL;DR: In this article, the first principles calculation of transition dipoles, upon which the intensity is based, relies on three distinct steps: the quantum chemical calculation of the dipole moment surface at a grid of geometries, the accurate representation of this surface using an appropriate functional form and the wave functions used to represent the initial and final states, which in turn depend on the accuracy of the potential energy surface used to generate them.

TL;DR: In this paper, the mass-dependent adiabatic potential energy surfaces (PESs) for three major isotopologues of water were constructed by fit- ting to observed vibration-rotation energy levels of the system using the nuclear motion program DVR3D employing an exact kinetic energy operator.

TL;DR: In this article, the authors reported spectral measurements in the near-infrared around 750 nm in the expected region of the | 0〈f | 4〉b|0 〉 overtone of the water dimer's hydrogen-bonded OH stretching vibration.

TL;DR: In this article, theoretical electron impact cross sections at typical etching plasma energies (sub 10 eV) are presented for the CFx (x=1-3) active radical species in a form suitable for plasma modeling.

TL;DR: R-matrix calculations on electron-uracil collisions are presented within the static exchange, static exchange plus polarization, and close-coupling approximations and the precise resonance parameters are found to be sensitive to the treatment of polarization effects employed.