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Electronic structures of 3 d ‐metal mononitrides
Author(s) -
Wu Zhijian
Publication year - 2006
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.20314
Subject(s) - dissociation (chemistry) , bond dissociation energy , density functional theory , hybrid functional , ion , ionization energy , ionization , chemistry , molecule , affinities , atomic physics , electron affinity (data page) , vibrational energy , chemical physics , computational chemistry , physics , stereochemistry , organic chemistry
Bond distances, vibrational frequencies, electron affinities, ionization potentials, and dissociation energies of the title molecules in neutral, positively, and negatively charged ions were studied by use of density functional methods B3LYP, BLYP, BHLYP, BPW91, and B3PW91. The calculated results are compared with experiments and previous theoretical studies. It was found that the calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy and vibrational frequency. For neutral species, pure density functional methods BLYP and BPW91 have relatively good performance in reproducing the experimental bond distance and vibrational frequency. For cations, hybrid exchange functional methods B3LYP and B3PW91 are good in predicting the dissociation energy. For both neutral and charged species, BHLYP tends to give smaller dissociation energy. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 267–276, 2006