Internal conversion and intersystem crossing with the exact factorization.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00493
Abstract: We present a detailed derivation of the generalized coupled-trajectory mixed quantum-classical (G-CT-MQC) algorithm based on the exact factorization equations. The ultimate goal is to propose an algorithm that can be employed for molecular dynamics simulations… read more here.
Keywords: conversion intersystem; intersystem crossing; factorization; exact factorization ... See more keywords
Interexcited State Photophysics I: Benchmarking Density Functionals for Computing Nonadiabatic Couplings and Internal Conversion Rate Constants.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00888
Abstract: We present the first benchmarking study of nonadiabatic matrix coupling elements (NACMEs) calculated using different density functionals. Using the S1 → S0 transition in perylene solvated in toluene as a case study, we calculate the… read more here.
Keywords: density functionals; density; internal conversion; rate constants ... See more keywords
Competition between dynamic resonance and internal conversion in strong-field molecular ionization with chirped ultrafast laser pulses
Sign Up to like & getrecommendations! Published in 2021 at "Physical Review A"
DOI: 10.1103/physreva.103.023108
Abstract: The authors show theoretically and experimentally how the time-varying phase or frequency of a chirped strong-field ultrafast laser pulse can be used to control the ionization yield to different ionic states in a polyatomic molecule.… read more here.
Keywords: ultrafast laser; strong field; resonance internal; internal conversion ... See more keywords
Internal conversion of the low-energy Th229m isomer in the thorium anion
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review C"
DOI: 10.1103/physrevc.101.054602
Abstract: A process of the decay of the anomalously low lying nuclear isomer $^{229m}$Th$(3/2^+,8.28 \pm 0.17$ eV) in the Thorium anion (Th$^-$) via the internal conversion (IC) channel is studied. We show that the half life… read more here.
Keywords: conversion; thorium anion; energy; internal conversion ... See more keywords
Precise measurement of αK and αT for the 39.8-keV E3 transition in Rh103 : Test of internal-conversion theory
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review C"
DOI: 10.1103/physrevc.98.054321
Abstract: Neutron-activated sources of Ru and Pd both share the isomeric first-excited state in Rh as a daughter product. From independent measurements of both decays, we have measured the K-shell and total internal conversion coefficients, αK… read more here.
Keywords: transition; theory; kev transition; precise measurement ... See more keywords