High-throughput approaches for producing approximate vibrational spectral data for
molecules of astrochemistry interest rely on harmonic frequency calculations using …

The present review starts describing nitroxyl (azanone, 1HNO) biological relevance, in
relation with NO physiology, from a chemical reactivity perspective. After a description of …

This work presents a series of highly accurate excited-state properties obtained using high-
order coupled-cluster (CC) calculations performed with a series of diffuse containing basis …

Shifts in the ground-state vibrational fundamental frequencies of diatomic and small
polyatomic free radicals, molecular ions, and other short-lived molecules upon trapping in …

An accurate ab initio quartic force field for RNO has been determined using the singles and
doubles coupled-cluster method that includes a perturbational estimate of the effects of …

The generation, propagation, measurement, and applications of IR and near-mm-
wavelength radiation are discussed from both theoretical and practical perspectives in a …

The focal-point approximation can be used to estimate a high-accuracy, slow quantum
chemistry computation by combining several loweraccuracy, faster computations. We …

We have obtained the photoelectron spectra of HNO− and DNO− using a recently
constructed negative ion photoelectron spectrometer. We observe detachment to three …

A general scheme to predict anharmonic vibrational frequencies and vibrationally-averaged
structures and rotational constants of molecules is presented with applications to some key …

The V3 fundamental band (0-0 stretch; Vo= 1097.626 em-1) of the hydroperoxyl radical H02
has been studied using the technique of laser magnetic resonance, in which molecular …