The single-vibronic-level (SVL) emission spectra of HAsO and DAsO have been simulated by electronic structure/Franck-Condon factor calculations to confirm the spectral molecular carrier and to investigate the electronic states involved. Various multi-reference (MR) methods, namely, NEVPT2 (n-electron valence state second order perturbation theory), RSPT2-F12 (explicitly correlated Rayleigh-Schr...

Vibrational branching ratios and photoelectron asymmetry parameters for alternative vibrational modes in the photoionization of N 20 ( 7 u1 ) have been studied using accurate photoelectron continuum orbitals. Earlier dispersed ionic fluorescence measurements [E. D. Poliakoff, M. H. Ho, M.G. White, and G. E. Leroi, Chern. Phys. Lett. 130, 91 ( 1986)] revealed strong non-Franck-Condon vibrational...

We have investigated, in a previous work, the transition dipole moments (TDM) of 13 1Σ+ states (SrK)+ molecular ion by using ab initio method based on pseudo-potential approach. The radiative lifetimes for all vibrational levels A and C1Σ+ been calculated such curves. included bound-free emissions probabilities further to bound–bound transitions. determined exactly, Franck–Condon approach, then...

Absolute cross sections for single electron capture by ${\mathrm{Sn}}^{3+}$ colliding with ${\mathrm{H}}_{2}$ and ${\mathrm{D}}_{2}$ have been measured calculated in the energy range of 1--100 keV. The are determined measuring change ion beam current varying target density yields charged fragments means a time-of-flight spectrometer. results show good agreement our seven-state semiclassical cal...

Inelastic effects in the Coulomb blockade and Kondo regimes of electron transport through molecular junctions are considered within a simple nonequilibrium equation-of-motion EOM approach. The scheme is self-consistent and can qualitatively reproduce the main experimental observations of vibrational features in the Coulomb blockade H. Park et al., Nature London 407, 57 2000 and Kondo L. H. Yu e...

Potential energy surfaces for the ground and excited electronic states responsible for the Hartley continuum of ozone are used to obtain quadratic, cubic, and quartic force constants. Vibrational dependence of rotational constants to sixth order is calculated by perturbation theory. The spectroscopic constants enable computation of rovibronic energy levels. Overlap of ground state and excited s...

In this work, we explore how electrochemical tunneling reactions can be understood within the single-particle picture. That is, formal approach in which band diagrams are typically utilized to understand electronic processes solid-state materials and devices. This perspective is based upon Gerischer–Hopfield description of electron transfer at solid–liquid interfaces. Both single multiple discu...

Absolute cross sections for single electron capture by ${\mathrm{Sn}}^{3+}$ colliding with ${\mathrm{H}}_{2}$ and ${\mathrm{D}}_{2}$ have been measured calculated in the energy range of 1--100 keV. The are determined measuring change ion beam current varying target density yields charged fragments means a time-of-flight spectrometer. results show good agreement our seven-state semiclassical cal...