Browsing Chemistry & Biochemistry by Author "Melin, Junia"

Now showing items 1-2 of 2

Efficient evaluation of analytic Fukui functions

Flores-Moreno, Roberto; Melin, Junia; Ortiz, J.V.; Merino, Gabriel (2021-01-26)

An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the ...

OH3- and O2H5- double Rydberg anions: Predictions and comparisons with NH4- and N2H7-

Melin, Junia; Ortiz, J.V. (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 ...