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4d transition metal monoxides, monocarbides, monoborides, mononitrides, and monofluorides: A quantum chemical study
Author(s) -
Kharat Bhagwat,
Deshmukh S. B.,
Chaudhari Ajay
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21916
Subject(s) - electron affinity (data page) , transition metal , ionization energy , chemistry , ionization , affinities , metal , density functional theory , quantum chemical , binding energy , ion , monoxide , atomic physics , computational chemistry , molecule , inorganic chemistry , stereochemistry , physics , biochemistry , organic chemistry , catalysis
We have studied 4d transition metal monoboride, monocarbide, mononitride, monoxide, and monofluorides using density functional method at B3LYP/LanL2Dz level. The lowest spin state, relative stability, bond length, atomic charges, electron affinity, ionization potential, binding energy, and vibrational frequencies for these dimers are obtained. The cation and anion of these dimers are also studied. The properties of these dimers are compared. It was found that the ionization potentials for these dimers are much higher than the electron affinities of these dimers. The range of electron affinities is widest for 4d transition metal monocarbides and is narrow for 4d transition metal mononitrides. The range of ionization potential is widest for 4d transition metal monoxides and is narrow for 4d transition metal monocarbides. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009