Line positions and line strengths for the 3←0 electric quadrupole band of H2Σg+1

2006 ◽  
Vol 124 (2) ◽  
pp. 024307 ◽  
Author(s):  
Daniel C. Robie ◽  
Joseph T. Hodges
Keyword(s):  
Electric Quadrupole ◽  
Line Positions ◽  
Line Strengths

Extended analysis of the ν3 band of HD32S: Line positions, energies, and line strengths

2019 ◽  
Vol 230 ◽  
pp. 131-141 ◽  
Author(s):  
O.N. Ulenikov ◽  
E.S. Bekhtereva ◽  
O.V. Gromova ◽  
N.I. Raspopova ◽  
C. Sydow ◽  
...  
Keyword(s):  
Extended Analysis ◽  
Line Positions ◽  
Line Strengths

The computation of quadrupole line strengths

1957 ◽  
Vol 53 (1) ◽  
pp. 214-221 ◽  
Author(s):  
R. H. Garstang
Keyword(s):  
Electric Quadrupole ◽  
Numerical Results ◽  
Atomic Spectra ◽  
Line Strengths

ABSTRACTThe methods introduced into the theory of atomic spectra by Racah are applied to the problem of the computation of the strengths of electric quadrupole lines. Detailed numerical results are given for two configurations of equivalent d-electrons.

Computer Measurement of Line Strengths with Application to the Methane Spectrum

1983 ◽  
Vol 37 (3) ◽  
pp. 287-292 ◽  
Author(s):  
Linda R. Brown ◽  
Jack S. Margolis ◽  
Robert H. Norton ◽  
Barbara D. Stedry
Keyword(s):  
High Resolution ◽  
Computer Program ◽  
Absorption Line ◽  
Air Force ◽  
Molecular Parameters ◽  
Relative Line ◽  
Computer Measurement ◽  
Computer Aided ◽  
Line Positions ◽  
Line Strengths

Computer-aided measurement of absorption line strengths from high resolution spectra greatly improves the accuracies to which relative line strengths can be determined. This article describes a computer program written for interactive use on a Prime minicomputer to fit simultaneously absorption line positions, strengths, linewidths, and continuum parameters. Application to the methane spectrum indicates that relative line strengths have been measured with accuracies of 2% or better for single isolated absorptions. Line strengths from the Q branches of the ν4 and ν1 + ν4 bands of methane are reported and compared to calculated values given in the 1980 Air Force Geophysical Laboratory (AFGL) Compilation of Molecular Parameters.

Further computations of quadrupole line strengths

1958 ◽  
Vol 54 (3) ◽  
pp. 383-390 ◽  
Author(s):  
R. H. Garstang
Keyword(s):  
Sum Rules ◽  
Electric Quadrupole ◽  
Numerical Results ◽  
Atomic Spectra ◽  
Closed Shells ◽  
Line Strengths

ABSTRACTThe methods introduced into the theory of atomic spectra by Racah are applied to the calculation of electric quadrupole line strengths for transitions involving d and s electrons. The transitions considered are of the types dn−dn−1s, dn−1s−dn−1s and dn−1s−dn−2s2. Sum rules and rules for almost closed shells are obtained. Detailed numerical results are given for various transitions in and between the configurations d9 and d8s, and d7, d6s and d5s2.

The Deformation Structure of the Nuclei 32S and 36Ar

2017 ◽  
Vol 13 (2) ◽  
pp. 4678-4688
Author(s):  
K. A. Kharroube
Keyword(s):  
Single Particle ◽  
Electric Quadrupole ◽  
Quadrupole Moments ◽  
Moments Of Inertia ◽  
Deformation Structures ◽  
Particle Potential ◽  
Nilsson Model ◽  
Single Particle Potential ◽  
Axes Of Symmetry ◽  
Good Agreement

We applied two different approaches to investigate the deformation structures of the two nuclei S32 and Ar36 . In the first approach, we considered these nuclei as being deformed and have axes of symmetry. Accordingly, we calculated their moments of inertia by using the concept of the single-particle Schrödinger fluid as functions of the deformation parameter β. In this case we calculated also the electric quadrupole moments of the two nuclei by applying Nilsson model as functions of β. In the second approach, we used a strongly deformed nonaxial single-particle potential, depending on Î² and the nonaxiality parameter γ , to obtain the single-particle energies and wave functions. Accordingly, we calculated the quadrupole moments of S32 and Ar36 by filling the single-particle states corresponding to the ground- and the first excited states of these nuclei. The moments of inertia of S32 and Ar36 are then calculated by applying the nuclear superfluidity model. The obtained results are in good agreement with the corresponding experimental data.

Full Optical Rotation Tensor at CCSD Level in the Modified Velocity Gauge

2020 ◽  
Author(s):  
Kaihua Zhang ◽  
Ty Balduf ◽  
Marco Caricato
Keyword(s):  
Electric Dipole ◽  
Optical Rotation ◽  
Electric Quadrupole ◽  
Polarizability Tensor ◽  
Dipole Polarizability ◽  
Difficult Case ◽  
Computationally Efficient ◽  
Rotation Tensor ◽  
Approximate Methods ◽  
Velocity Gauge

<div> <div> <p> </p><div> <div> <div> <p>This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and each tensor element can in principle be related directly to experimental measurements on oriented systems. We compare the CCSD results with those from two density functionals, B3LYP and CAM-B3LYP, on a test set of 22 chiral molecules. The results show that the functionals consistently overestimate the CCSD results for the individual tensor components and for the trace (which is related to the isotropic OR), by 10-20% with CAM-B3LYP and 20-30% with B3LYP. The data show that the contribution of the electric dipole-magnetic dipole polarizability tensor to the OR tensor is on average twice as large as that of the electric dipole-electric quadrupole polarizability tensor. The difficult case of (1S,4S)-(–)-norbornenone also reveals that the evaluation of the former polarizability tensor is more sensitive than the latter. We attribute the better agreement of CAM-B3LYP with CCSD to the ability of this functional to better reproduce electron delocalization compared with B3LYP, consistently with previous reports on isotropic OR. The CCSD-MVG approach allows the computation of reference data of the full OR tensor, which may be used to test more computationally efficient approximate methods that can be employed to study realistic models of optically active materials. </p> </div> </div> </div> </div> </div>

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