Search
Now showing items 1-10 of 41
Two-photon imaging of Zn2+ dynamics in mossy fiber boutons of adult hippocampal slices
(2020-01-16)
Mossy fiber termini in the hippocampus accumulate Zn2+, which is released with glutamate from synaptic vesicles upon neural excitation. Understanding the spatiotemporal regulation of mobile Zn2+ at the synaptic level is ...
Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals
(2020-01-16)
Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron
propagator calculations on the electron affinities of CH3
+ and SiH3
+. Photoionization cross sections
and angular ...
Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals
(2020-03-10)
Ab initio electron-propagator calculations on the electron detachment energies and associated Dyson orbitals of NnH3n+1- for n = 1-5 confirm the assignment of low-energy peaks in anion photoelectron spectra to double Rydberg ...
Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H-H separation in the ground singlet state
(2020-06-25)
In this work, we provide values for the quadrupole moment Theta, the hexadecapole moment Phi, the dipole polarizability alpha, the quadrupole polarizability C, the dipole-octopole polarizability E, the second dipole ...
First-order symmetry-adapted perturbation theory for multiplet splittings
(2020-06-25)
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the ...
Communication: Water activation and splitting by single metal-atom anions
(2020-06-25)
We report experimental and computational results pertaining to the activation and splitting of single water molecules by single atomic platinum anions. The anion photoelectron spectra of [Pt(H2O)](-), formed under different ...
On the accuracy of explicitly correlated coupled-cluster interaction energies - have orbital results been beaten yet?
(2020-08-20)
The basis set convergence of weak interaction energies for dimers of noble gases helium through
krypton is studied for six variants of the explicitly correlated, frozen geminal coupled-cluster singles, doubles, and ...
Interpretation of the photoelectron spectra of superalkali species: Na3O and Na3O-
(2020-08-20)
Recently measured photoelectron spectra of the Na3O- anion have been interpreted with the aid of ab initio electron propagator calculations. As in the case of the Li3O-, we propose that the photoionization of ground and ...
Valence and diffuse-bound anions of noble-gas complexes with uracil
(2020-08-20)
Valence-bound (VB) and diffuse-bound (DB) anions of noble-gas (Ar, Kr, and Xe) complexes with
uracil have been studied with ab initio methods. MP2 optimizations revealed minima corresponding
to anions of both kinds in ...
OH3- and O2H5- double Rydberg anions: Predictions and comparisons with NH4- and N2H7-
(2021-01-26)
A low barrier in the reaction pathway between the double Rydberg isomer of OH3
− and a
hydride-water complex indicates that the former species is more difficult to isolate and characterize
through anion photoelectron ...