Accurate MRCI calculations of the low-lying electronic states of the NCl molecule

Characterization of 22 electronic states of NCl correlating to the two lowest dissociation channels are carried out using high level CASSCF/MRCI calculations with a sextuple- ζ basis set including Davidson modification, core-valence correlation correction and scalar relativistic effects. As far as w...

Full description

Saved in:
Bibliographic Details
Published in:The European physical journal. D, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2017-03, Vol.71 (3), p.1-11, Article 55
Main Authors: Song, Ziyue, Shi, Deheng, Sun, Jinfeng, Zhu, Zunlue
Format: Article
Language:English
Subjects:
Applications of Nonlinear Dynamics and Chaos Theory
Atomic
Chemical equilibrium
Electron states
Energy of dissociation
Forbidden transitions
Mathematical analysis
Metastable state
Molecular
Optical and Plasma Physics
Physical Chemistry
Physics
Physics and Astronomy
Potential energy
Quantum Information Technology
Quantum Physics
Regular Article
Relativistic effects
Spectroscopy/Spectrometry
Spintronics
Transition probabilities
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Characterization of 22 electronic states of NCl correlating to the two lowest dissociation channels are carried out using high level CASSCF/MRCI calculations with a sextuple- ζ basis set including Davidson modification, core-valence correlation correction and scalar relativistic effects. As far as we know, this radical has never been the preference of theoretical researchers and experimental investigations only concern the ground state and the two low-lying metastable states. Accurate potential energy curves, dissociation energies as well as the equilibrium constants are determined and avoided crossings between the Π symmetry are studied. Moreover, spin-orbit splitting of several states and transition probabilities and radiative lifetimes for some allowed or forbidden transitions are presented. Graphical abstract
ISSN:1434-6060
1434-6079
DOI:10.1140/epjd/e2017-70437-y