A Theoretical Investigation of the Renner Interactions and Magnetic Dipole Transitions in the ÖX̃ Electronic Band System of HO2

A modified potential for HO2 with spectroscopic accuracy

“…39,40 However, the collinear saddle point of the DMBE IV potential lies 17100 cm −1 above the bottom well, which is a high energy when compared to those used in our calculations. We have computed the probability of finding the system in configurations close to the collinear geometry,…”

“…39,43,44 Using ab initio calculations on both states, these authors characterized the Renner-Teller effects at collinear geometries and the spin-orbit interaction between the X ͑112͒ vibronic state and the J ϳ 51/ 2 rotational levels of the à ͑000͒ state located at 7030 cm −1 . With reference to interaction between rovibrational states of the ground and excited PESs, they comment that "at 7034 cm −1 , however, the à 2 AЈ rovibronic states emerge and interaction becomes more likely."…”

Renner–Teller and Spin–Orbit Interactions between the Ã2A1 and the X̃2B1 States of NH2: The Stretch-Bender Approach

“…If the angular dependence of A so may be neglected, the effective spin-orbit coupling parameter for a particular vibronic state can be set to A so L z as discussed by Jungen et al (10,11). However, if the spin-orbit coupling has a rapid angular variation, it may be necessary to include the angular variation of A so (ρ) explicitly, as has been discussed in some detail by Jensen and co-workers (15,16). In Table 3 the various notations for the geometry dependence of the electronic angular momentum and spin-orbit coupling are given.…”

“…From Eqs. [9] and [16] we obtain the operators of Barrow et al (9), after integrating over all coordinates except the bending coordinate, ρ,…”

Communication: Theoretical prediction of the structure and spectroscopic properties of the $\tilde{\mathrm{X}}$X̃ and $\tilde{\mathrm{A}}$Ã states of hydroxymethyl peroxy (HOCH2OO) radical

“…23 But theB state is generally characterized as a repulsive potential energy surface (PES), and as such this absorption band is generally featureless, making it almost impossible to distinguish different radicals. 24 On the other hand, although theà −X transition is weak compared to theB −X, theà state is bound and thus the transition presents sharp vibrational and rotational structure.…”