Interpretation of molecular electron transport in ab initio many‐electron framework incorporating zero‐point nuclear motion effects
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27381
Abstract: A computational methodology, founded on chemical concepts, is presented for interpreting the role of nuclear motion in the electron transport through single‐molecule junctions (SMJ) using many‐electron ab initio quantum chemical calculations. Within this approach the… read more here.
Keywords: many electron; electron transport; electron; nuclear motion ... See more keywords
Gaussian-Type Orbital Calculations for High Harmonic Generation in Vibrating Molecules: Benchmarks for H2.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00837
Abstract: The response of the hydrogen molecular ion, H2+, to few-cycle laser pulses of different intensities is simulated. To treat the coupled electron-nuclear motion, we use adiabatic potentials computed with Gaussian-type basis sets together with a… read more here.
Keywords: nuclear motion; basis; time; type basis ... See more keywords
Interference effects due to nuclear motion of the hydrogen molecule
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review A"
DOI: 10.1103/physreva.98.052136
Abstract: We show that two-particle interferences can be used to probe the nuclear motion in a doubly-excited hydrogen molecule. The dissociation of molecular hydrogen by electron impact involves several decay channels, associated to different molecular rotational… read more here.
Keywords: interference effects; hydrogen molecule; nuclear motion; hydrogen ... See more keywords