A theoretical study of the valence‐ and dipole‐bound states of the nitromethane anion

1996 ◽  
Vol 105 (19) ◽  
pp. 8785-8792 ◽  
Author(s):  
Gennady L. Gutsev ◽  
Rodney J. Bartlett
Keyword(s):  
Bound States ◽  
Theoretical Study

Theoretical study of the electronic structure of LiCs, NaCs, and KCs molecules

2000 ◽  
Vol 78 (11) ◽  
pp. 977-988 ◽  
Author(s):  
M Korek ◽  
A R Allouche ◽  
K Fakhreddine ◽  
A Chaalan
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Theoretical Study ◽  
Spectroscopic Constants ◽  
Ab Initio Method ◽  
Regular Shape ◽  
Wide Range ◽  
Dependent Polarization ◽  
Configuration Interaction Calculations ◽  
Valence Configuration

The potential energy has been calculated over a wide range of internuclear distance for 28 lowest molecular states of LiCs, 32 lowest states of NaCs, and 30 lowest states of KCs molecules. This calculation is done by using an ab initio method based on nonempirical pseudopotentials, parameterized l-dependent polarization potentials, and full valence configuration interaction calculations. Extensive tables of energy values versus internuclear distance are displayed at the following address http://hplasim2.univ-lyon1.fr/allouche. Molecular spectroscopic constants have been derived for the bound states with regular shape. PACS Nos.: 31.15Ar, 31.25-u

Theoretical Study of Bound States of Ar-NO

1994 ◽  
Vol 98 (4) ◽  
pp. 1073-1079 ◽  
Author(s):  
Thomas Schmelz ◽  
Pavel Rosmus ◽  
Millard H. Alexander
Keyword(s):  
Bound States ◽  
Theoretical Study

Theoretical spin-orbit structure of the alkali dimer cation K2+

2008 ◽  
Vol 86 (12) ◽  
pp. 1409-1415 ◽  
Author(s):  
A Jraij ◽  
A R Allouche ◽  
S Magnier ◽  
M Aubert-Frecon
Keyword(s):  
Bound States ◽  
Theoretical Study ◽  
Large Range ◽  
Dipole Moments ◽  
Spin Orbit ◽  
Transition Dipole ◽  
Transition Energies ◽  
Transition Dipole Moments ◽  
Internuclear Distances ◽  
The Web

A theoretical study of the electronic structure of [Formula: see text] including spin-orbit effects has been performed. Potential energy curves for the 58 molecular states in the representation Ωg,u are presented. Equilibrium distances, transition energies, depths for wells, and heights for humps predicted at short and large range of internuclear distances R are reported for all the bound states [Formula: see text] and Ωg,u dissociating to limits up to K++K(6p 2P3/2). Transition dipole moments have been calculated for all the allowed transitions among states [Formula: see text] dissociating to limits up to K+ +K(3d 2D). To the best of our knowledge, these are the first data reported for the Ωg,u states of [Formula: see text]. Extensive tables of energy values and transition dipole moments versus internuclear distances are available at the web address: http://www-lasim.univ-lyon1.fr/spip.php?rubrique99.PACS Nos.: 31.10.+z, 31.15.A–, 31.15.aj

Theoretical study of the low‐lying bound states of O2

1991 ◽  
Vol 95 (11) ◽  
pp. 8292-8300 ◽  
Author(s):  
Harry Partridge ◽  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff ◽  
Peter R. Taylor
Keyword(s):  
Bound States ◽  
Theoretical Study

Theoretical study of the potential energy surfaces and bound states of HCP

2000 ◽  
Vol 112 (13) ◽  
pp. 5866-5876 ◽  
Author(s):  
Shinkoh Nanbu ◽  
Stephen K. Gray ◽  
Tomoko Kinoshita ◽  
Mutsumi Aoyagi
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Bound States ◽  
Theoretical Study ◽  
Energy Surfaces

Theoretical study with spin-orbit effects and electronic transition moment calculation of the ion NaCs+

2008 ◽  
Vol 86 (8) ◽  
pp. 1015-1022 ◽  
Author(s):  
M Korek ◽  
K Badreddine ◽  
A R Allouche
Keyword(s):  
Internuclear Distance ◽  
Bound States ◽  
Theoretical Study ◽  
Electronic States ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Gaussian Basis Sets ◽  
Electronic Transition Moment ◽  
Molecular Ion

A theoretical study was done of the electronic structure of the molecular ion NaCs+. The calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potential. Gaussian basis sets were used for both atoms and spin-orbit effects were taken into account. Potential energy curves were obtained for 56 lowest electronic states for the symmetries 2∑+, 2Π, 2Δ, and Ω of the molecular ion NaCs+. The spectroscopic constants were calculated for 19 electronic states by fitting the calculated energy values to polynomials in terms of the internuclear distance r. Through the canonical functions approach the eigenvalue Ev, the rotational constant Bv and the abscissas of the turning points were calculated up to 52 vibrational levels for 6 bound states. The dipole moment were calculated in the considered range of the internuclear distance r. The comparison of the calculated values to those available in the literature shows a good agreement. PACS Nos.: 31.10.+z, 31.15.Ar, 31.50.Df, 33.15.Mt

Recent Radiative and Collisional Atomic Data of Astrophysical Interest

1988 ◽  
Vol 102 ◽  
pp. 129-132
Author(s):  
K.L. Baluja ◽  
K. Butler ◽  
J. Le Bourlot ◽  
C.J. Zeippen
Keyword(s):  
Mass Production ◽  
Bound States ◽  
Physical Models ◽  
Impact Excitation ◽  
Electron Impact Excitation ◽  
Atomic Data ◽  
Isoelectronic Sequence ◽  
Astrophysical Interest ◽  
Radiative Transitions ◽  
Forbidden Transitions

SummaryUsing sophisticated computer programs and elaborate physical models, accurate radiative and collisional atomic data of astrophysical interest have been or are being calculated. The cases treated include radiative transitions between bound states in the 2p4and 2s2p5configurations of many ions in the oxygen isoelectronic sequence, the photoionisation of the ground state of neutral iron, the electron impact excitation of the fine-structure forbidden transitions within the 3p3ground configuration of CℓIII, Ar IV and K V, and the mass-production of radiative data for ions in the oxygen and fluorine isoelectronic sequences, as part of the international Opacity Project.

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