A mass resolved multiphoton ionization spectroscopy study of CH3 and CD3 has revealed
two new electronic Rydberg series in these radicals. Simultaneous absorption of two …

This paper reports a comprehensive theoretical examination of the re and r 0 geometrical
structures, harmonic and anharmonic vibrational frequencies, and infrared intensities ofX̃ 2 …

As highly reactive intermediates, radicals are responsible for a vast array of fundamental gas
and condensed phase processes ranging from atmospheric chemistry1 to combustion2, 3 to …

The simple spin polarization model for calculation of the spin densities that determine
hyperfine coupling constants in free radicals is examined. Spin-unrestricted approaches …

Extensive density functional calculations are reported for the geometrical structures,
thermochemistry, infrared, and hyperfine parameters of representative carbon‐centered π …

A detailed ab initio study of the structure and properties of methyl radical in its ground
electronic state is presented. The primary focus is on the spin density distribution and its …

Delocalization of the unpaired electron in π-conjugated radicals has profound implications
for their chemistry, but direct and quantitative characterization of this electronic structure in …

High-level, all-electron, density functional calculations on a 104-atom model (B3LYP/6-
311G** level) have been used, in conjunction with high-resolution X-ray structural data, to …

The silyl radical Si H 3 has been detected in a silane-discharge plasma through the
observation of the ν 2 band by infrared diode-laser spectroscopy. The band was observed to …

The potential energy surface of symmetric stretching and out-of-plane bending motions for
the methyl radical has been calculated from UHF SCEP wavefunctions. Anharmonic …