Ab initio calculations of oscillator strengths and lifetimes of low-lying states in Mo VI

TL;DR

This study uses relativistic coupled-cluster calculations to determine oscillator strengths and lifetimes of low-lying states in Mo VI, providing new theoretical data that align well with existing results and predicting a notably long lifetime for a specific excited state.

Contribution

First application of RCC calculations to Mo VI for oscillator strengths and lifetimes, including Breit interaction effects, with predictions relevant for material doping processes.

Findings

Good agreement with existing theoretical and experimental data.

Predicted a long lifetime (~5 seconds) for the 4d $^2D_{5/2}$ state.

Analyzed correlation effects on transition amplitudes.

Abstract

Relativistic coupled-cluster (RCC) calculations have been performed to estimate the electromagnetic forbidden transition probabilities, oscillator strengths and lifetimes of many low-lying states of five times ionized molybdenum (Mo VI). Contributions from the Breit interaction up to the first order of perturbation have been examined. Our results are in good agreement with the available other reported theoretical and experimental results. A long lifetime about 4.9854 s of the first excited state, 4d $^2D_{5/2}$, has been predicted which can be a very useful criteria in the doping process of thin films. Correlations trends from various RCC terms to the transition amplitude calculations are discussed.