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Cover Image, Volume 40, Issue 19
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25427
Subject(s) - cover (algebra) , chemistry , excited state , lithium (medication) , ground state , crystallography , physics , computational chemistry , atomic physics , mechanical engineering , medicine , engineering , endocrinology
Lithium, sodium, and beryllium bind to nitric oxide and its homologous NX series (X = O, S, Se, Te) producing linear or side bonded isomers. The article by Isuru R. Ariyarathna and Evangelos Miliordos on page 1740 reports potential energy curves, accurate energetics, and geometries of ground and excited state obtained using Coupled Cluster and multireference configuration approaches. The study highlights that the ionic M + NX − picture (M = Li, Na, Be) better describes the system, since it accounts for the symmetry of the low‐lying electronic states. Calculated excitation energies decrease in the calchogen series for heavier X, while NX binding to the metal increases its strength. The article also explores the effect of extra electrons on the compounds' stability. DOI: 10.1002/jcc.25829