Theoretical spin-orbit structure of the alkali dimer cation K2+

2008 ◽  
Vol 86 (12) ◽  
pp. 1409-1415 ◽  
Author(s):  
A Jraij ◽  
A R Allouche ◽  
S Magnier ◽  
M Aubert-Frecon
Keyword(s):  
Bound States ◽  
Theoretical Study ◽  
Large Range ◽  
Dipole Moments ◽  
Spin Orbit ◽  
Transition Dipole ◽  
Transition Energies ◽  
Transition Dipole Moments ◽  
Internuclear Distances ◽  
The Web

A theoretical study of the electronic structure of [Formula: see text] including spin-orbit effects has been performed. Potential energy curves for the 58 molecular states in the representation Ωg,u are presented. Equilibrium distances, transition energies, depths for wells, and heights for humps predicted at short and large range of internuclear distances R are reported for all the bound states [Formula: see text] and Ωg,u dissociating to limits up to K++K(6p 2P3/2). Transition dipole moments have been calculated for all the allowed transitions among states [Formula: see text] dissociating to limits up to K+ +K(3d 2D). To the best of our knowledge, these are the first data reported for the Ωg,u states of [Formula: see text]. Extensive tables of energy values and transition dipole moments versus internuclear distances are available at the web address: http://www-lasim.univ-lyon1.fr/spip.php?rubrique99.PACS Nos.: 31.10.+z, 31.15.A–, 31.15.aj

Radiative charge transfer and radiative association of helium ions with neon atoms

1984 ◽  
Vol 62 (12) ◽  
pp. 1622-1628 ◽  
Author(s):  
D. L. Cooper ◽  
K. Kirby ◽  
A. Dalgarno
Keyword(s):  
Charge Transfer ◽  
Dipole Moments ◽  
Rate Coefficients ◽  
Spin Orbit ◽  
Helium Ions ◽  
Transition Dipole ◽  
Radiative Association ◽  
Transition Dipole Moments ◽  
Spin Orbit Interactions ◽  
Comparison With Experimental Data

Ab initio calculations are carried out for the dipole moments of the X2Σ+, A2Π, and B2Σ+ states of HeNe+, and the transition dipole moments connecting them. The effects of spin-orbit interactions are explored briefly. The transition dipole moments are used in a calculation of the rate coefficients of radiative charge transfer and radiative association of He+ ions in neon and the associated spectra are obtained. Comparison with experimental data provides support for the conclusion that the radiation detected was emitted in the course of the collisions of He+ with Ne. Some quantitative discrepancies remain which may arise from intensity stealing by the A22Π1/2 state from the X2Σ+ state.

scholarly journals Preliminary Study on Kinetic Energy Distributions of Ar+ Fragments Resulting From Ar3+ Visible Photodissociation

1991 ◽  
Vol 11 (2) ◽  
pp. 95-98 ◽  
Author(s):  
F. X. Gadea ◽  
J. Durup
Keyword(s):  
Kinetic Energy ◽  
Theoretical Study ◽  
Initial Conditions ◽  
Dipole Moments ◽  
Energy Distributions ◽  
Transition Dipole ◽  
Transition Dipole Moments ◽  
Dissociation Dynamics ◽  
Total Energies ◽  
Preliminary Study

According to a strategy which involves DIM excitonic Hamiltonian, DIM-like transition dipole moments, realistic dynamical propagations with the HWD method (Hemiquantal dynamics with the Whole DIM basis), and the Wigner function to weight the initial conditions, a non-empirical theoretical study of the kinetic energy distribution of the Ar+ photofragments is performed for three total energies. The results illustrate the dominant symmetric stretching motion and the importance of non-adiabatic effects in the Ar3+ dissociation dynamics.

Adiabatic and quasi-diabatic investigation of the strontium hydride cation SrH+: structure, spectroscopy, and dipole moments

2016 ◽  
Vol 94 (9) ◽  
pp. 791-802 ◽  
Author(s):  
Sana Belayouni ◽  
Chedli Ghanmi ◽  
Hamid Berriche
Keyword(s):  
Potential Energy ◽  
Dipole Moments ◽  
Electronic States ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Transition Dipole ◽  
Avoided Crossing ◽  
Wide Range ◽  
Transition Dipole Moments ◽  
Internuclear Distances

Ab initio investigation has been performed for the strontium hydride cation SrH + using a standard quantum chemistry approach. It is based on the pseudopotentials for atomic core representations, Gaussian basis sets, as well as with full configuration interaction calculations. A diabatisation procedure based on the effective hamiltonian theory and an effective metric is used to produce the quasi-diabatic potential energy. Adiabatic and quasi-diabatic potential energy curves and their spectroscopic parameters for the ground and many excited electronic states of 1,3Σ+, 1,3Π, and 1,3Δ symmetries have been determined. Their predicted accuracy is discussed by comparing our well depths and equilibrium positions with the available experimental and theoretical results. Moreover, we localized and analyzed numerous avoided crossings between the electronic states of 1,3Σ+ and 1,3Π symmetries. The correction of the electron affinity of the H atom is also considered, for the 1–101Σ+ electronic states, to improve the accuracy of the adiabatic potential energies of these states. In addition, we calculated the dipole moments, for a wide range of internuclear distances in both diabatic and quasi-diabatic representations. The adiabatic permanent dipole moments for the 101Σ+ electronic states revealed ionic characters related to electron transfer and yields both SrH(+) and Sr(+)H arrangements. The transition dipole moments between neighbor electronic states revealed many peaks around the avoided crossing positions.

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