Accurate calculation of spin-orbit coupling constants for 3datoms and ions with effective core potentials and reduced basis sets

1987 ◽  
Vol 36 (5) ◽  
pp. 1978-1982 ◽  
Author(s):  
E. Francisco ◽  
L. Pueyo
Keyword(s):  
Coupling Constants ◽  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Accurate Calculation ◽  
Reduced Basis ◽  
Effective Core Potentials

Accurate spectroscopic calculations on the X2Σ +, A2Π, and 22Σ + electronic states of the BeAr+ cation including spin-orbit coupling

2014 ◽  
Vol 92 (5) ◽  
pp. 397-405 ◽  
Author(s):  
Xiang Hong Niu ◽  
Wen Wen Shan ◽  
Shuai Wang ◽  
De Heng Shi
Keyword(s):  
Transition Probabilities ◽  
Coupling Effect ◽  
Dipole Moments ◽  
Orbit Coupling ◽  
Basis Sets ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Dipole ◽  
Complete Active Space ◽  
Condon Factors

The complete active space self-consistent field/internally contracted multireference configuration interaction calculations with the correlation-consistent basis sets have been made to characterize all of the states of BeAr+ cation, which are attributed to the first two dissociation channels. The effect on the potential energy curves by Davidson correction, core-valence correlation, and scalar relativistic corrections is included. The spin-orbit coupling effect is taken into account by the state interaction method with the Breit–Pauli Hamiltonian. Our calculations can provide some useful guidelines for the future experimental work of band system 22[Formula: see text]+1/2-X2[Formula: see text]+1/2. For the first time, the transition properties including Franck−Condon factors and transition dipole moments have been derived for all of the Ω states. Some transition probabilities and radiative lifetimes have been estimated.

Spin-orbit coupling constants from coupled-cluster response theory

2000 ◽  
Vol 2 (5) ◽  
pp. 965-971 ◽  
Author(s):  
Ove Christiansen ◽  
Jürgen Gauss ◽  
Bernd Schimmelpfennig
Keyword(s):  
Coupling Constants ◽  
Orbit Coupling ◽  
Coupled Cluster ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Response Theory

Calculation of Spin–Orbit Coupling Constants and Other Radial Parameters for the Actinide Ions Using Relativistic Wavefunctions

1970 ◽  
Vol 53 (2) ◽  
pp. 809-820 ◽  
Author(s):  
W. Burton Lewis ◽  
Joseph B. Mann ◽  
David A. Liberman ◽  
Don T. Cromer
Keyword(s):  
Coupling Constants ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Actinide Ions
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