Electronic Structure and Chemical Bonding in the Lowest Electronic States of TcN

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• 作者：Antonio Carlos Borin ; Joo Paulo Gobbo
• 刊名：Journal of Physical Chemistry A
• 出版年：2009
• 出版时间：November 12, 2009
• 年：2009
• 卷：113
• 期：45
• 页码：12421-12426
• 全文大小：186K
• 年卷期：v.113,no.45(November 12, 2009)
• ISSN：1520-5215

文摘

Multiconfiguration second-order perturbation theory, with the inclusion of relativistic effects and spin−orbit coupling, was employed to investigate the nature of the ground and low-lying Λ−S and Ω states of the TcN molecule. Spectroscopic constants, effective bond order, and potential energy curves for 13 low-lying Λ−S states and 5 Ω states are given. The computed ground state of TcN is of Ω = 3 symmetry (R_e = 1.605 Å and ω_e = 1085 cm⁻¹), originating mainly from the ³Δ Λ−S ground state. This result is contrasted with the nature of the ground state for other VIIB transtion-metal mononitrides, including X³Σ⁻ symmetry for MnN and Ω = 0⁺ symmetry for ReN, derived also from a X³Σ⁻ state.