Theoretical investigation of RbCs via two-component spin-orbit pseudopotentials: Spectroscopic constants and permanent dipole moment functions

2006 ◽  
Vol 124 (23) ◽  
pp. 234307 ◽  
Author(s):  
Ivan S. Lim ◽  
Won Chai Lee ◽  
Yoon Sup Lee ◽  
Gwang-Hi Jeung
Keyword(s):  
Dipole Moment ◽  
Theoretical Investigation ◽  
Permanent Dipole Moment ◽  
Spectroscopic Constants ◽  
Spin Orbit ◽  
Two Component ◽  
Moment Functions

Theoretical investigation into dipole-moment functions of HF, HCl, and HBr molecules at small internuclear separations

2006 ◽  
Vol 49 (11) ◽  
pp. 1230-1235 ◽  
Author(s):  
M. A. Buldakov ◽  
E. V. Koryukina ◽  
V. N. Cherepanov ◽  
Yu. N. Kalugina
Keyword(s):  
Dipole Moment ◽  
Theoretical Investigation ◽  
Moment Functions

Calculation of Molecular Constants for the 1∑+ Ground States of the NeH+ and KrH+ Ions

1980 ◽  
Vol 35 (10) ◽  
pp. 1066-1070 ◽  
Author(s):  
P. Rosmus ◽  
E.-A. Reinsch
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Transition Probability ◽  
Ground States ◽  
Wave Functions ◽  
Spectroscopic Constants ◽  
Molecular Constants ◽  
Moment Functions ◽  
Electronic Wave Functions ◽  
Highly Correlated

Abstract Potential energy and dipole moment functions have been calculated for the ground states of the NeH+ (1.0 ≦ R ≦ 15 a. u.) and the KrH+ (1.6 ≦ R ≦ 20 a. u.) ion from highly correlated SCEP/VAR and SCEP/CEPA electronic wave functions. The following spectroscopic constants have been derived: Ne20H+ re = 0.996 ± 0.003 Å, ωe = 2896 ± 20cm-1 , D0(Ne + H+) = 2.10 ± 0.05 eV; Kr84H+ re = 1.419 ± 0.003 Å, ωe = 2561 ±20 cm-1 , D0(Kr + H+) = 4.65 ±0.05 eV. The Einstein transition probability coefficients of spontaneous emission have been calculated for all transitions v ≦ 5 of Ne20H+, Ne20D+, Kr84H+ and Kr84D+, respectively.

Calculation of Infrared Transition Probabilities for the 1Σ+Groundstate of XeH+

1984 ◽  
Vol 39 (4) ◽  
pp. 349-353 ◽  
Author(s):  
Robert Klein ◽  
Pavel Rosmus
Keyword(s):  
Dipole Moment ◽  
Transition Probabilities ◽  
Spectroscopic Constants ◽  
Equilibrium Potential ◽  
Rare Gas ◽  
Transition Dipole ◽  
Rare Gas Atoms ◽  
Moment Functions ◽  
Highly Correlated ◽  
Electronic Ground

Near equilibrium potential energy and dipole moment functions have been calculated for the electronic ground state of the XeH+ ion from highly correlated SCEP/CEPA electronic wavefunctions. The following spectroscopic constants for 132XeH+ are obtained:Re= 1.611 ± 0.005 Å, ωe = 2313 ± 50cm-1, ωexe = 41 ± 5cm-1 and D0(Xe+ + H) = 3.90 ± 0.1 eV.Infrared transition dipole matrix elements and probability coefficients for 132XeH+ and 132XeD+ are given. The electric dipole moment functions of the protonated rare gas atoms HeH+ to XeH+ are discussed.

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