Spectroscopic properties of open shell diatomic molecules using Piris natural orbital functionals

2021 ◽  
Vol 23 (4) ◽  
pp. 2953-2963
Author(s):  
Raúl Quintero-Monsebaiz ◽  
Luis Ignacio Perea-Ramírez ◽  
Mario Piris ◽  
Alberto Vela
Keyword(s):  
Diatomic Molecules ◽  
Spectroscopic Properties ◽  
Open Shell ◽  
Second Order ◽  
Order Perturbation ◽  
Natural Orbital ◽  
Pair Model ◽  
Spin Multiplet

Spectroscopic properties of nine heteronuclear diatomic molecules using an interactive pair model (PNOF7s) that has been generalized for spin multiplet states and its second order perturbation variant, NOF-MP2, are reported.

Investigation of the Spin Hamiltonian Parameters of Yb3+ in CaWO4 Crystal

2004 ◽  
Vol 59 (12) ◽  
pp. 943-946 ◽  
Author(s):  
Hui-Ning Dong ◽  
Shao-Yi Wu
Keyword(s):  
Hyperfine Structure ◽  
Local Structure ◽  
Reasonable Agreement ◽  
Second Order ◽  
Order Perturbation ◽  
Superposition Model ◽  
Spin Hamiltonian ◽  
Structure Constants ◽  
Hamiltonian Parameters ◽  
G Factors

In this paper, the spin Hamiltonian parameters g factors g∥ and g⊥ of Yb3+ and hyperfine structure constants A∥ and A⊥ of 171Yb3+ and 173Yb3+ in CaWO4 crystal are calculated from the two-order perturbation formulae. In these formulae, the contributions of the covalence effects, the admixture between J =7/2 and J =5/2 states as well as the second-order perturbation are included. The needed crystal parameters are obtained from the superposition model and the local structure of the studied system. The calculated results are in reasonable agreement with the observed values. The results are discussed.

Second-Order Perturbation in Intrinsically BrokenŨ(12)

1965 ◽  
Vol 139 (6B) ◽  
pp. B1587-B1590 ◽  
Author(s):  
R. J. Rivers
Keyword(s):  
Second Order ◽  
Order Perturbation
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