GEOMETRIES AND ENERGY SEPARATIONS OF ELECTRONIC STATES OF In3N, InN3, AND THEIR IONS
2008 ◽
Vol 07
(04)
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pp. 751-765
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Keyword(s):
Spectroscopic properties of the low-lying electronic states of In 3 N , InN 3, and their ions are computed by the complete active-space self-consistent field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations. Our results predict that the spectra of In 3 N / InN 3 are substantially different from those of Ga 3 As / GaAs 3 and Al 3 P / AlP 3 tetramers. The ground state of In 3 N is a closed-shell 1 A ′1 state with a planar D 3h symmetry, whereas the ground state of InN 3 is a 1Σ+ state of linear In – N – N – N structure. The equilibrium geometries, vibrational frequencies, atomization energies, adiabatic ionization potentials, electron affinities, and other properties are discussed.
1991 ◽
Vol 94
(1)
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pp. 414-430
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2014 ◽
Vol 92
(10)
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pp. 1223-1231
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2013 ◽
Vol 573
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pp. 84-89
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1969 ◽
Vol 91
(9)
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pp. 2189-2198
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Keyword(s):
1991 ◽
Vol 40
(3)
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pp. 429-432
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Keyword(s):
2013 ◽
Vol 7
(1)
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pp. 61
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