Dynamic Couplings, Radiative and Nonradiative Lifetimes of the A1Σ+ and C1Σ+ States of the KH Molecule

Abstract

In this article, dynamic couplings for X-A, X-C, and A-C, by using first and second derivatives terms neglected in the Born–Oppenheimer approximation, are calculated. Newly calculated radiative transition probabilities for the A1Σ+→X1Σ+ and C1Σ+→X1Σ+ emission bands of KH are used to calculate the radiative and nonradiative lifetimes of the various vibrational levels (0⩽v⩽35) and (0⩽v⩽55) of A1Σ+ and C1Σ+ states of the diatomic potassium hydride, KH, molecule. For higher vibrational levels, an estimate of the bound-to-free emission probability is also needed and included. Accurate positions, radiative and nonradiative lifetimes of states belonging to the adiabatic A and C states of the KH molecule are estimated. The results come from a Fermi’s Golden Rule treatment in coupling calculation. That confirms the accuracy reached in both approaches and also in the treatment of the diabatic-adiabatic transformation. It involves, in particular, an effective phase choice that is needed to properly estimate nonadiabatic couplings.

Adiabatic and Diabatic Investigation of Numerous Electronic States for the Alkali Dimer FrNa

“…Encouraged by the reliable results given by the pseudopotential method in our previous works, − we are basing on the same method to investigate the adiabatic properties for the FrNa molecule. In this way, we considered just the valence electron for both Fr and Na atoms, and our own system is treated through two effective valence electrons system.…”

Charge transfer ionic character illustration for strontium hydride ion through a diabatic investigation

“…Some important characteristics for instance the cross sections associated with inelastic processes are possible to determined taking benefit of this work. The present diabatic results can be used for the calculation of vibronic shifts and observables like the radiative and nonradiative lifetimes and more generally to perform beyond Born‐Oppenheimer dynamical studies where the motion of the nuclei and the electronic couplings are taken into account in the diabatic representation alternatively to the nonadiabatic couplings in the adiabatic representation …”

“…The realization of the complete configuration interaction is thus easily allowed. This study has been performed using the Toulouse package code …”

One and two electrons pseudo-potential investigation of the (FrCs) + and FrCs systems

“…In our computation, the theoretical energies were determined at self-consistent field (SCF) level based on the core polarization potentials operator (CPP) method. Then, the full CI was calculated using the package code, which is developed by the LCPQ in Toulouse (CIPSI, MOYEN, BDAV) (Barthelat & Durand, 1978;Berriche & Gadea, 1995;Boutalib & Gadea, 1992;Boutalib, Daudey, & Mouhtadi, 1992;Chaieb, Habli, Mejrissi, Oujia, & Gadea, 2014;Dardouri, Habli, Oujia, & Gad ea, 2012;Duplaa & Spiegelmann, 1996;Durand & Barthelat, 1975;Evangelisti, Daudey, & Malrieu, 1983;Foucrault, Millie, & Daudey, 1992;Gadea & Pelissier, 1990;Groß & Spiegelmann, 1998;Habli, Dardouri, Oujia, & Gad ea, 2011;Habli et al, 2015Habli et al, , 2016Hamdi et al, 2018;Huron, Malrieu, & Rancurel, 1973;Kh emiri, Dardouri, Oujia, & Gadea, 2013;Khelifi, Oujia, & Gadea, 2007;Mtiri et al, 2017;P elissier, Komiha, & Daudey, 1988;Poteau & Spiegelmann, 1995;Souissi et al, 2017aSouissi et al, , 2017b). For the model of the interaction between the valence electrons with the polarizable Fr þ and Cs þ cores, the core polarization potential V CPP giving by M€ uller, Flesch, and Meyer (1984) is given by…”