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Potential energy curves and interpretation of electronic spectrum of the yttrium nitride
Author(s) -
Dou Xiaotong,
Han Huixian,
Zhai Gaohong,
Suo Bingbing
Publication year - 2011
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.23002
Subject(s) - excited state , ground state , singlet state , chemistry , yttrium , atomic physics , dipole , bond length , perturbation theory (quantum mechanics) , excitation , potential energy , physics , molecule , quantum mechanics , oxide , organic chemistry
Potential energy curves of 14 electronic states of yttrium nitride (YN) are calculated by using multistate complete active space second order perturbation theory. The ground state is predicted as X 1 Σ + and has the equilibrium bond length of 1.809 Å and vibrational frequency of 658 cm −1 . Two low‐lying excited states, a 3 Σ + and A 1 Σ + , locate at 2,360 and 3,670 cm −1 higher than the ground state, which are in agreement with experimental excitation energies of 2,423 and 3,700 cm −1 , respectively. The high‐order singlet, the D 1 Π state, lies at 19,232 cm −1 above the ground state with the equilibrium bond length of 2.057 Å and vibrational frequency of 562 cm −1 . The D 1 Π → X 1 Σ transition is dipole allowed and may contribute to spectra of YN in visible region. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3378–3384, 2011