Ground and Lowest-Lying Electronic States of CoN. A Multiconfigurational Study
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- 作者：Joã ; o Paulo Gobbo ; Antonio Carlos Borin
- 刊名：Journal of Physical Chemistry A
- 出版年：2006
- 出版时间：December 28, 2006
- 年：2006
- 卷：110
- 期：51
- 页码：13966 - 13973
- 全文大小：209K
- 年卷期：v.110,no.51(December 28, 2006)
- ISSN：1520-5215
文摘
The lowest-lying X1
+, a3
, b3
, c5
, A1, and B1 electronic states of CoN have been investigated at theab initio MRCI and MS-CASPT2 levels, with extended atomic basis sets and inclusion of scalar relativisticeffects. Among the singlet states, the A1 and B1 states have been described for the first time. Potentialenergy curves, excitation energies, spectroscopic constants, and bonding character for all states are reported.Comparison with other early transition-metal nitrides (ScN, TiN, VN, and CrN), isoelectronic (NiC) andisovalent (RhN and IrN) species has been made, besides analyzing the B1 
X1+ electronic transition interms of Franck-Condon factors, Einstein coefficients, and radiative lifetimes. At both levels of theory, thefollowing energetic order has been obtained: X1+, a3, b3, c5, A1, and B1, with good agreementwith experimental results. In contrast, previous DFT and MRCI calculations predicted the ground state to bethe 5 state.
+, a3, b3, c5, A1, and B1 electronic states of CoN have been investigated at theab initio MRCI and MS-CASPT2 levels, with extended atomic basis sets and inclusion of scalar relativisticeffects. Among the singlet states, the A1 and B1 states have been described for the first time. Potentialenergy curves, excitation energies, spectroscopic constants, and bonding character for all states are reported.Comparison with other early transition-metal nitrides (ScN, TiN, VN, and CrN), isoelectronic (NiC) andisovalent (RhN and IrN) species has been made, besides analyzing the B1 X1+ electronic transition interms of Franck-Condon factors, Einstein coefficients, and radiative lifetimes. At both levels of theory, thefollowing energetic order has been obtained: X1+, a3, b3, c5, A1, and B1, with good agreementwith experimental results. In contrast, previous DFT and MRCI calculations predicted the ground state to bethe 5 state.