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Quantum‐chemical study of the spin transition complex [Fe(bt) 2 (NCS) 2 ] (bt=2,2′‐bithiazoline)
Author(s) -
Qu Yuhui
Publication year - 2012
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.24040
Subject(s) - excited state , quantum chemical , spin (aerodynamics) , spectral line , spin crossover , chemistry , absorption spectroscopy , density functional theory , spin states , atomic physics , condensed matter physics , computational chemistry , molecule , physics , crystallography , quantum mechanics , inorganic chemistry , thermodynamics , organic chemistry
The spin crossover compound [Fe(bt) 2 (NCS) 2 ] has been studied by several density functionals and basis sets. In the calculation, optimized geometries of the compound in the low‐, intermediate‐, and high‐spin states, the vibrational modes and IR spectra, spin splittings energies, excited states, and UV/vis absorption spectra were obtained. © 2012 Wiley Periodicals, Inc.