Spectroscopy of radicals, clusters, and transition states using slow electron velocity-map imaging of cryogenically cooled anions

DM Neumark - The Journal of Physical Chemistry A, 2023 - ACS Publications
Slow electron velocity-map imaging of cryogenically cooled anions (cryo-SEVI) is a high-
resolution variant of anion photoelectron spectroscopy that has been applied with …

Velocity Map Imaging Spectroscopy of the Dipole-Bound State of CH2CN: Implications for the Diffuse Interstellar Bands

BA Laws, ZD Levey, TW Schmidt… - Journal of the American …, 2021 - ACS Publications
Weakly bound anionic systems present a new domain for negative ion spectroscopy. Here
we report on a multifaceted study of the CH2CN–dipole-bound state, employing high …

HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules

K Issler, R Mitrić, J Petersen - The Journal of Chemical Physics, 2023 - pubs.aip.org
We present a program package for the simulation of ultrafast vibration-induced
autoionization dynamics in molecular anions in the manifold of the adiabatic anionic states …

An Ab Initio Neural Network Potential Energy Surface for the Dimer of Formic Acid and Further Quantum Tunneling Dynamics

F Li, X Yang, X Liu, J Cao, W Bian - ACS omega, 2023 - ACS Publications
We construct a full-dimensional ab initio neural network potential energy surface (PES) for
the isomerization system of the formic acid dimer (FAD). This is based upon ab initio …

Understanding processes following resonant electron attachment: Minimum-energy crossing points between anionic and neutral potential energy surfaces

Z Benda, TC Jagau - Journal of Chemical Theory and …, 2018 - ACS Publications
The equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method with and
without a complex absorbing potential (CAP) is applied for the study of the complex potential …

A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion

K Issler, R Mitric, J Petersen - Theoretical Chemistry Accounts, 2023 - Springer
In this study, we investigate the autodetachment dynamics of the 1-nitropropane anion after
vibrational excitation of the energetically lowest C–H stretching mode using our recently …

Quantum–classical dynamics of vibration-induced autoionization in molecules

K Issler, R Mitrić, J Petersen - The Journal of Chemical Physics, 2023 - pubs.aip.org
We present a novel method for the simulation of the vibration-induced autoionization
dynamics in molecular anions in the framework of the quantum–classical surface hopping …

Vibrational autodetachment from anionic nitroalkane chains: from molecular signatures to thermionic emission

CL Adams, K Hansen, JM Weber - The Journal of Physical …, 2019 - ACS Publications
We report the kinetic energy distributions in electron autodetachment from nitroethane, 1-
nitropropane, and 1-nitrobutane anions upon laser excitation of CH stretching modes …

Double-Roaming Dynamics in the H + C2H2 → H2 + C2H Reaction: Acetylene-Facilitated Roaming and Vinylidene-Facilitated Roaming

YL Fu, Y Bai, YC Han, B Fu… - The Journal of Physical …, 2021 - ACS Publications
We report two novel roaming pathways for the H+ C2H2→ H2+ C2H reaction by performing
extensive quasiclassical trajectory calculations on a new, global, high-level machine …

Accurate quantum dynamics of the simplest isomerization system involving double-H transfer

J Luo, J Cao, H Liu, W Bian - Chinese Journal of Chemical Physics, 2022 - pubs.aip.org
We perform accurate quantum dynamics calculations on the isomerization of vinylidene-
acetylene. Large-scale parallel computations are accomplished by an efficient theoretical …