English
norskBlar i forfatter "Moitra, Torsha"
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Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
(Journal article; Tidsskriftartikkel; Peer reviewed, 2023-02-09)First principles theoretical modeling of out-of-equilibrium processes observed in attosecond pump–probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, especially for heavy elements and/or core excitations containing fingerprints of scalar and spin–orbit relativistic effects. To address this, we formulate a methodology for simulating TAS within ... -
Behind the scenes of spin-forbidden decay pathways in transition metal complexes
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-11-10)The interpretation of the ultrafast photophysics of transition metal complexes following photo-absorption is quite involved as the heavy metal center leads to a complicated and entangled singlet–triplet manifold. This opens up multiple pathways for deactivation, often with competitive rates. As a result, intersystem crossing (ISC) and phosphorescence are commonly observed in transition metal complexes. ... -
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering
(Journal article; Tidsskriftartikkel; Peer reviewed, 2023-02-10)We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled-cluster singles and doubles (CCSD) and second-order approximate coupled-cluster singles and doubles (CC2) levels of theory in the open-source program eT. This framework lays the foundation for future extension to higher excitation methods (notably, ... -
Photophysics of uracil: an explicit time-dependent generating function-based method combining both nonadiabatic and spin-orbit coupling effects
(Journal article; Tidsskriftartikkel; Peer reviewed, 2023-02-14)We present a composite framework for calculating the rates of non-radiative deactivation processes, namely internal conversion (IC) and intersystem crossing (ISC), on an equal footing by explicitly computing the non-adiabatic coupling (NAC) and spin–orbit coupling (SOC) constants, respectively. The stationary-state approach uses a time-dependent generating function based on Fermi's golden rule. We ... -
Strong Duschinsky Mixing Induced Breakdown of Kasha's Rule in an Organic Phosphor
(Journal article; Tidsskriftartikkel; Peer reviewed, 2019-01-08)We present the novel observation that Duschinsky mixings can lead to the breakdown of Kasha’s rule in a white light phosphor molecule, dibenzo[<i>b,d</i>]thiophen-2-yl (4-chlorophenyl)methanone. Our theoretical analyses show the energy gap between the T<sub>1</sub> and T<sub>2</sub> states (0.48 eV) is too large to allow for any significant population of the T<sub>2</sub> state at room temperature ...
