Predissociation resonances and accurate ab initio calculations of dication HF2+
Open Access
- 4 March 2021
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in RSC Advances
- Vol. 11 (16), 9600-9607
- https://doi.org/10.1039/d1ra00837d
Abstract
It is very interesting and challenging to investigate the electronic structures of diatomic dications, due to the nature of coulombic repulsive and bound attractive dissociation limits and their avoided diabatic interactions. Using the multi-reference configuration interaction approach, comprehensive ab initio calculations of the first 36 electronic states, corresponding to 15 dissociation limits, of dication HF2+ are reported. Good agreements for the vertical excitation energies and dissociation limits are achieved with the available references. Besides the common interesting quantities as adiabatic potential energy curves, dipole moments and spectral constants for the bound states, the nonadiabatic radial coupling matrix elements for the 1,3Π states are also presented. A showcase for the diabatic potentials of 3Π states are presented and discussed. Furthermore, predissociation states from the nonadiabatic couplings or avoided crossing of potential energy curves, known as shape resonances in collisions, are also investigated by using the WKB and scattering methods.Funding Information
- National Natural Science Foundation of China (11934004, 11974230)
- Science Challenge Project (TZ2018005)
This publication has 51 references indexed in Scilit:
- Theoretical Studies on Dications and Trications of FH, ClH, and BrH. Properties of the Bound 15Σ- States. Electron-Spin g-Factors and Fine/Hyperfine Constants of the Metastable X3Σ- States of ClH2+ and BrH2+The Journal of Physical Chemistry A, 2006
- Accurate numerical solution of the radial Schrödinger and Dirac wave equationsComputer Physics Communications, 1995
- Long-lived, doubly charged diatomic and triatomic molecular ionsJournal of Physics B: Atomic, Molecular and Optical Physics, 1995
- Avoided crossings in potential curves of BF2+: A study of models for bonding in diatomic dicationsThe Journal of Chemical Physics, 1995
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Triplet state spectroscopy and photofragment dynamics of N2+2The Journal of Chemical Physics, 1992
- Radiative and nonradiative charge transfer in+H collisions at low energyPhysical Review A, 1989
- Bound → continuum intensities — A computer program for calculating absorption coefficients, emission intensities or (golden rule) predissociation ratesComputer Physics Communications, 1989
- Photodissociation processes in the CH moleculeThe Journal of Chemical Physics, 1987
- A second order multiconfiguration SCF procedure with optimum convergenceThe Journal of Chemical Physics, 1985