Accurate spectroscopic calculations of the 12 Lambda-S and 25 Omega states of the NH radical including the spin-orbit coupling effect

作者：Song, Ziyue^*; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

来源：Computational and Theoretical Chemistry, 2016, 1093: 81-90.

DOI：10.1016/j.comptc.2016.08.017

• Spectroscopic parameter
• Potential energy curve
• Spin-orbit coupling effect
• Radiative lifetime

Theoretical investigations on the potential energy curves of 12 Lambda-S states (X-3 Sigma(-), a(1)Delta, b(1)Sigma(+), A(3)Pi, c(1)Pi, 2(3)Pi, 2(1)Pi, 1(5)Sigma(-), 2(3)Sigma(-), 1(3)Delta, 1(1)Sigma(-), 1(3)Sigma(+)) of NH radical were made for internuclear separation from about 0.6-11 angstrom. These A -S states correlate to the first three dissociation channels. Of these 12 A -S states, the 2(1)Pi, 1(5)Sigma(-), 1(3)Delta, 1(1)Sigma(-) and 1(3)Sigma(+) states are repulsive. The ell state has one potential barrier. The 2(3)Pi and 2(3)Sigma(-) states were found to be bound for the first time. All the PECs were obtained by using CASSCF method followed by the icMRCI approach with Davidson modification. To improve the calculation accuracy, core-valence correlation and scalar relativistic corrections were taken into account. All the 12 Lambda-S states split into 25 Omega states when the spin-orbit coupling effect was included. The spectroscopic parameters of all the Omega states were determined. To complement the spectroscopic properties of the NH radical, we included the transition properties and presented the allowed transition dipole moments of four transitions as well as the lifetimes of the corresponding vibrational levels. All results were compared with available measurements and other theoretical ones. Excellent agreement between them was found.

• 出版日期2016-10-1
• 单位河南师范大学