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Ab initio calculations of the ground and excited states of the Z r N molecule including spin‐orbit effects
Author(s) -
Farhat Ayman,
AbdulAl Saleh N.
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23921
Subject(s) - excited state , ab initio , dipole , atomic physics , potential energy , zirconium nitride , spin–orbit interaction , chemistry , molecule , spin (aerodynamics) , ab initio quantum chemistry methods , nitride , physics , condensed matter physics , thermodynamics , titanium nitride , organic chemistry , layer (electronics)
The electronic structures with spin‐orbit effects of the zirconium nitride ZrN molecule are investigated by the methods of multireference single and double configuration interaction. The potential energy curves are calculated along with the spectroscopic constants for the lowest‐lying 34 spin‐orbit states Ω in ZrN. A good agreement is displayed by comparing the calculated spectroscopic constants with those available experimentally. The permanent dipole moments are calculated along with the vibrational energies. New results are obtained in this work for 29 spin‐orbit states and their spectroscopic constants calculated. © 2015 Wiley Periodicals, Inc.