Spin-dependent and Coriolis interactions by an improved configuration interaction treatment: predissociation of excited fine structure levels of OH/OD

2000 ◽  
Vol 98 (21) ◽  
pp. 1713-1727 ◽  
Author(s):  
Maria Pilar De Lara Castells ◽  
Alexander O. Mitrushenkov ◽  
Paolo Palmieri ◽  
Frèdèric Le Quèrè ◽  
Cèline Leonard ◽  
...  
1988 ◽  
Vol 66 (7) ◽  
pp. 583-585
Author(s):  
Emilio San-Fabian ◽  
Serafin Fraga

Hyperfine-structure splittings have been evaluated for the SL ground states of some chosen atoms (11B, 11C, 13C, 14N, 17O, 19F, and 27Al) using a program developed at this laboratory. The program predicts the energy levels of many-electron atoms within the framework of a configuration-interaction treatment, using a Hamiltonian operator that includes the electrostatic interaction, the specific-mass correction, the SL nonsplitting terms, the fine-structure couplings, and the hyperfine-structure interactions. The agreement with experimental data is satisfactory.


2014 ◽  
Vol 141 (24) ◽  
pp. 244118 ◽  
Author(s):  
Diego R. Alcoba ◽  
Alicia Torre ◽  
Luis Lain ◽  
Ofelia B. Oña ◽  
Pablo Capuzzi ◽  
...  

1979 ◽  
Vol 44 (12) ◽  
pp. 3441-3451 ◽  
Author(s):  
Zdeněk Slanina ◽  
Zbigniew R. Grabowski

The molecular structure of the title radicals was investigated by means of the CNDO/2 and MINDO/2 methods. Calculations suggest that both radicals might exist in two isomeric forms (cyclic and open). Thermodynamic characteristics of the H2C2N isomerization were calculated. Electronic spectra of both radicals were obtained using limited configuration interaction treatment based on the Del Bene and Jaffe SCF method. Calculation and observation agree satisfactorily for the HCN2 radical. A comment is made on the role of isomerism when electronic spectra are studied theoretically.


2009 ◽  
Vol 87 (8) ◽  
pp. 895-907 ◽  
Author(s):  
G. P. Gupta ◽  
A. Z. Msezane

We have performed large-scale CIV3 calculations of excitation energies from the ground state for 97 fine-structure levels as well as of oscillator strengths and radiative decay rates for all electric-dipole-allowed and intercombination transitions among the fine-structure levels of the terms belonging to the (1s22s22p6)3s23p, 3s3p2, 3s23d, 3p3, 3s3p3d, 3p23d, 3s3d2, 3s24s, 3s24p, 3s24d, 3s24f, and 3s3p4s configurations of Cu XVII. These states are represented by very extensive configuration-interaction (CI) wave functions obtained with the CIV3 (Configuration-Interaction Version 3) computer code of Hibbert. The important relativistic effects in intermediate coupling are incorporated by means of the Breit–Pauli Hamiltonian, which consists of the nonrelativistic term plus the one-body mass correction, Darwin term, and spin–orbit, spin–other-orbit, and spin–spin operators. To keep our calculated energy splittings as close as possible to the experimental values (wherever available), we have made small adjustments to the diagonal elements of the Hamiltonian matrices. Our calculated excitation energies, including their ordering, are in excellent agreement with the available experimental results. From our radiative decay rates we have also calculated radiative lifetimes of some fine-structure levels. The mixing among several fine-structure levels is found to be so strong that the correct identification of these levels becomes very difficult. We believe that our extensive calculations will be useful to experimentalists in identifying the fine-structure levels in their future work. In this calculation we also predict new data for several fine-structure levels where no other theoretical and (or) experimental results are available.


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