Fourier transform emission spectroscopy of some new bands of ReN

Electronic Structure of OsSi Calculated by MS-NEVPT2 with Inclusion of the Relativistic Effects

“…59,60 Moreover, the equilibrium bond length 2.103 Å of the ground state is slightly shorter than the one of 2.114 Å without SOC. Similar to ReN, 21,22 the X 3 Σ − state couples strongly with 1 Σ + (I), as indicated by the dominant Λ−S states in Table 5. Because of the relatively shorter equilibrium bond length of the 1 Σ + (I) than that of the X 3 Σ − state, mixing with 1 Σ 0 + + shorten the bond length and also flatten the PEC of the X 3 Σ 0 + − state.…”

“…Two electronic band systems in the scope of 15212 to 18634 cm –1 were recorded in which nine bands had been resolved in rotational resolution, allowing the ground state to be identified as the X 3 Σ 0 + – with the equilibrium bond length of 2.1207 Å and Δ G 1/2 ″ = 516 cm –1 . By comparing with the isovalent ReN molecule, , Johnson and Morse guessed that the X 3 Σ 0 + – state was the mixture of the 3 Σ – and 1 Σ + , in which the spin–orbit coupling (SOC) pushed the X 3 Σ 0 + – down to the 3 Σ 1 – component. Although the spectroscopic parameters of the ground state from the DFT calculation were in accord with the experimental measurement, it might be a fortunate result from error cancellation because the SOC effect was fully neglected .…”

Theoretical study of electronic structure of rhodium mononitride and interpretation of experimental spectra

“…CASSCF is first performed to generate optimized molecular orbitals in the following dynamical correlation calculation. A complete active space (CAS) (14,10) was chosen with 14 electrons distributed in all possible ways in the 4d and 5s orbitals of rhodium and the 2s and 2p orbitals of nitrogen. Dynamical correlation was obtained with an MS-CASPT2 calculation in which the contracted CASSCF states were chosen as the reference states.…”

“…Decades of research have provided plenty of information about the bonding of transition metal nitrides such as YN, TcN, RuN, ReN, and TiN . However, the subject of this study, the RhN molecule, is not well understood as compared to the aforementioned metal–nitride species.…”

“…This poses challenges for transitionmetal-containing molecules in both experimental and theoretical studies. Decades of research have provided plenty of information about the bonding of transition metal nitrides such as YN, [8,9] TcN, [10] RuN, [11][12][13] ReN, [14] and TiN. [15][16][17] However, the subject of this study, the RhN molecule, is not well understood as compared to the aforementioned metal-nitride species.…”