Host–guest charge transfer states: CN doped Kr and Xe

Abstract

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Electronic Spectroscopy of C2 in Solid Rare Gas Matrixes

“…Experimentally, we have recorded the UV absorption of acetylene photofragments in Ar, Kr, and Xe matrixes. For the Kr matrix, a previously unreported set of bands in the 188−209 nm region was found to belong to the same absorber, and by comparison of the spectrum to that of Cl and CN doped Kr matrixes and by theoretical predictions, the band set has been assigned to the C 2 Kr n neutral to C 2 - Kr n + charge-transfer transitions. , …”

“…As the energy of the CT states is dictated by the ionization potential of the rare gas host, the absorption band origins should shift accordingly. This would predict origins for the CT bands as Ar (161 nm), Kr (209 nm), and Xe (306 nm) . For the case of Ar, the presence of the strong deuterium lamp background in the 155−165 nm region could mask the CT absorptions and they could not be seen (Figure ).…”

“…These transitions have large transition dipoles and the spectra can be well understood in terms of localized and delocalized ion-hole states. We have recently reported a detailed analysis on such systems, CN doped solid Kr and Xe, on the basis of the diatomics-in-ionic-systems (DIIS) formalism . It was shown that the charge-transfer absorption of CN closely resembles observations in Cl doped Kr and Xe, and the difference can be almost entirely ascribed to the electron affinity of the acceptor.…”

Application of mean-field and surface-hopping approaches for interrogation of the Xe3+ molecular ion photoexcitation dynamics

“…From a computational perspective, nonadiabatic dynamics simulations that include consideration of the presence of multiple electronic states are significantly more expensive than adiabatic dynamics where atomic trajectories follow a single adiabatic potential energy hypersurface. For molecules containing heavy atoms, it has been shown 13,14 that DIM can incorporate spin-orbit coupling. 1,2 Although many semiclassical approaches have been developed, 3 the Erhenfest or mean-field 4 and surface-hopping 5 approaches are often used 6-8 because of their relative simplicity and proven ability to quantitatively reproduce experimental spectra from photoexcitation and scattering measurements.…”

Rotational coherence imaging and control for CN molecules through time-frequency resolved coherent anti-Stokes Raman scattering

“…Applying the preparation, interrogation, and manipulation procedures presented in this paper for a matrixisolated CN rotor would contribute to the research field of coherent control of rotational degrees of freedom in condensed phase systems. Several studies [20][21][22][23][24] have shown that CN radicals are relatively free rotors when trapped in solid Xe matrices, despite the pronounced, ∼1000 cm −1 red shift of the electronic B ← X transition band. The preserved high symmetry of the cavity renders an effectively isotropic interaction potential and decoupling between the impurity and its environment.…”