کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5428139 | 1508664 | 2015 | 14 صفحه PDF | دانلود رایگان |
- Effect of core-valence correlation and scalar relativistic corrections is included.
- PECs are extrapolated to the CBS limit for the 21 Î-S states and 74 Ω states.
- Spectroscopic parameters of 14 Î-S states and 45 Ω states are obtained.
- Effect of SO coupling on the spectroscopic parameters is evaluated.
- Franck-Condon factors and radiative lifetimes of some transitions are calculated.
The potential energy curves (PECs) of 74 Ω states generated from the 21 Î-S states of AsN molecule are studied for the first time for internuclear separations from 0.1 to 1.0 nm. Of these 21 Î-S states, the X1Σ+, aâ²3Σ+, 15Σ+, 13Î, 13Σâ, a3Î , 15Î , 25Σ+, 35Σ+, 23Î, 23Î , 33Î , 35Î , and A1Î states are found to be bound, and the 23Σ+, 33Σ+, 15Σâ, 15Î, 25Î, 25Î , and 17Σ+ states are found to be repulsive ones. The 33Î state possesses the double well. The 25Σ+, 35Σ+, 35Î , and 33Î states possess the shallow well. The aâ²3Σ+, 13Σâ, 23Î , 13Î, 15Î , 25Î , 35Î , and 17Σ+ states are found to be the inverted ones with the spin-orbit coupling effect taken into account. The PECs are calculated using the CASSCF method, which is followed by the internally contracted MRCI approach with Davidson correction. Core-valence correlation and scalar relativistic corrections are included. The vibrational properties are evaluated for the 25Σ+, 35Σ+, and 35Î states and the second well of the 33Î state. The spin-orbit coupling effect is accounted for by the state interaction method with the Breit-Pauli Hamiltonian. The PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated, and compared with available measurements and other theoretical results. The Franck-Condon factors and radiative lifetimes of the transitions from the aâ²3Σ+1, a3Î 1, A1Î 1, 13Î1 and a3Î 0â states to the X1Σ+0+ state are calculated for several low vibrational levels, and some necessary discussion is performed. Analyses show that the spectroscopic parameters reported in this paper can be expected to be reliably predicted ones.
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 151, January 2015, Pages 155-168