Spin‐vibronic transition moments and the phases of spin‐orbit matrix elements in asymmetric top molecules

1982 ◽  
Vol 76 (11) ◽  
pp. 5441-5443
Author(s):  
F. Lattanzi
Keyword(s):  
Spin Orbit ◽  
Vibronic Transition ◽  
Matrix Elements ◽  
Transition Moments ◽  
Asymmetric Top

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

2000 ◽  
Vol 112 (13) ◽  
pp. 5624-5632 ◽  
Author(s):  
Andreas Nicklass ◽  
Kirk A. Peterson ◽  
Andreas Berning ◽  
Hans-Joachim Werner ◽  
Peter J. Knowles
Keyword(s):  
Configuration Interaction ◽  
Interaction Space ◽  
Basis Set ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Set Size ◽  
Halogen Atoms

scholarly journals Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach

2020 ◽  
Author(s):  
Oinam Meitei ◽  
Shannon Houck ◽  
Nicholas Mayhall
Keyword(s):  
Mean Field ◽  
Coupling Constants ◽  
Basis Set ◽  
Reduced Density Matrix ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Dynamical Correlation ◽  
The Core ◽  
Reduced Density

We present a practical approach for computing the Breit-Pauli spin-orbit matrix elements of multiconfigurational systems with both spin and spatial degeneracies based on our recently developed RAS-nSF-IP/EA method (JCTC, 15,<br>2278, 2019). The spin-orbit matrix elements over all the multiplet components are computed using a single one-particle reduced density matrix as a result of the Wigner-Eckart theorem. A mean field spin-orbit approximation was used to account for the two-electron contributions. Basis set dependence as well as the effect of including additional excitations is presented. The effect of correlating the core and semi-core orbitals is also examined. Surprisingly accurate results are obtained for spin-orbit coupling constants, despite the fact that the efficient wavefunction approximations we explore neglect the bulk of dynamical correlation.<br>

scholarly journals Variation of NMEs of 0νββ for 48Ca with different components of NN interaction

2019 ◽  
Vol 223 ◽  
pp. 01057
Author(s):  
Shahariar Sarkar ◽  
Pawan Kumar ◽  
Kanhaiya Jha ◽  
P.K. Raina
Keyword(s):  
Beta Decay ◽  
Nuclear Matrix ◽  
Model Space ◽  
Neutrinoless Double Beta Decay ◽  
Double Beta Decay ◽  
Central Component ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Nucleon Interaction ◽  
Total Interaction

We examine the sensitivity of nuclear matrix elements (NMEs) for light-neutrino exchange mechanism of neutrinoless double beta decay (0νββ) for 48Ca to the various components of two-nucleon interaction, GXPF1A, in fp model space. It is found that the contribution in NMEs coming from the central component is close to contribution from total interaction. The spin-orbit and tensor components are found canceling the contribution of each other.

scholarly journals Spin–Orbit Matrix Elements for a Combined Spin-Flip and IP/EA approach

2020 ◽  
Vol 16 (6) ◽  
pp. 3597-3606
Author(s):  
Oinam Romesh Meitei ◽  
Shannon E. Houck ◽  
Nicholas J. Mayhall
Keyword(s):  
Spin Orbit ◽  
Matrix Elements ◽  
Spin Flip

Rotational line strengths in 3Δ–3Σ electronic transitions. The Herzberg III system of molecular oxygen

1986 ◽  
Vol 64 (1) ◽  
pp. 36-44 ◽  
Author(s):  
C. M. L. Kerr ◽  
J. K. G. Watson
Keyword(s):  
Molecular Oxygen ◽  
Satisfactory Agreement ◽  
Electronic Transitions ◽  
Rotational Line ◽  
Spin Orbit ◽  
First Order ◽  
Order Relations ◽  
Transition Moments ◽  
Wave Numbers ◽  
Line Strengths

Electronic transitions of the type 3Δ–3Σ are forbidden in the absence of spin–orbit or orbit–rotation coupling, but spin–orbit perturbations produce three transition moments, two perpendicular (Y1 and Y2) and one parallel (Z1) while low-order orbit–rotation couplings introduce three further perpendicular transition moments (X1, X2, and X3). Formulas are presented for the rotational line strengths in a 3Δ(a)–3Σ(int) transition in terms of these parameters and are applied to recent data of Coquart and Ramsay for the Herzberg III system [Formula: see text] of molecular oxygen. It is shown that all six parameters are significant, and that there are noticeable departures from the first-order relations Y1 = Y2, Z1 = 0, X1 = X2 = X3. The observation of orbit–rotation intensity effects led to the first identification of lines of the Ω′ = 3 subbands of the 4–0 to 7–0 bands of the Herzberg III system, which are forbidden for the spin–orbit mechanism. The wave numbers of these lines are in satisfactory agreement with the analysis of the A′3Δu → a1Δg emission by Slanger and Huestis.

Sign in / Sign up

Export Citation Format

Share Document