Theoretical study of 3d‐metal mononitrides using DFT method
作者： Ajay Chaudhari , Shyi-Long Lee
DOI: 10.1002/QUA.21060
关键词: Electron configuration 、 Electron affinity 、 Ionization energy 、 Density functional theory 、 Spin states 、 Hybrid functional 、 Chemistry 、 Atom 、 Population 、 Atomic physics
摘要: d-Metal mononitrides are studied using the density functional theory method. The lowest spin state for these dimers is obtained B3LYP hybrid with 6-311G* basis set. equilibrium geometries, vibrational frequencies, binding energies, Mulliken, and natural orbital population analysis charges, electronic configuration, electron affinity, ionization potential obtained. Mulliken as well charges indicate that all dimers, in cations most of positive charge localized on transition metal atom where anions negative nitrogen atom. energies 3d-metal higher than those monocarbides monoxides. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem 107: 212-218, 2007
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