Spectroscopic constants and the dipole moment functions for the 1Σ+ ground state of NaLi

1976 ◽  
Vol 65 (1) ◽  
pp. 492-493 ◽  
Author(s):  
P. Rosmus ◽  
W. Meyer
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Spectroscopic Constants ◽  
Moment Functions

Ab initio calculations of the XI molecules (X = Li, Na, K, Rb) with the ionicity and laser cooling analysis

2020 ◽  
Vol 98 (1) ◽  
pp. 45-56 ◽  
Author(s):  
Israa Zeid ◽  
Rania Al Abdallah ◽  
Nayla El-Kork ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Laser Cooling ◽  
Ground State ◽  
Bound States ◽  
Electronic States ◽  
Spectroscopic Constants ◽  
Ionic Character ◽  
Canonical Function ◽  
Dissociation Energies

For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2S+1Λ(+/−). The spectroscopic constants Te, Re, ωe, Be, αe, the dipole moment μe, and the dissociation energies De have been computed for the bound states. Additionally, the percentage ionic character fionic around the equilibrium position of the ground state and the (2)1Σ+ state has been estimated. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, Dv, and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated.

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.

scholarly journals The Microwave Spectrum of 3,4-Dihydro-1,2-Pyran

1985 ◽  
Vol 40 (9) ◽  
pp. 913-919
Author(s):  
Juan Carlos López ◽  
José L. Alonso
Keyword(s):  
Dipole Moment ◽  
Excited States ◽  
Ground State ◽  
Principal Axis ◽  
Microwave Spectrum ◽  
Average Intensity ◽  
Ring Conformation ◽  
Vibrationally Excited ◽  
Rotational Constants ◽  
Displacement Measurements

Abstract The rotational transitions of 3,4-dihydro-1,2-pyran in the ground state and six vibrationally excited states have been assigned. The rotational constants for the ground state (A = 5198.1847(24), B = 4747.8716(24) and C = 2710.9161(24) have been derived by fitting μa, μb and μc-type transitions. The dipole moment was determined from Stark displacement measurements to be 1.400(8) D with its principal axis components |μa| =1.240(2), |μb| = 0.588(10) and |μc| = 0.278(8) D. A model calculation to reproduce the ground state rotational constants indicates that the data are consistent with a twisted ring conformation. The average intensity ratio gives vibrational separations between the ground and excited states of the ring-bending and ring-twisting modes of ~ 178 and ~ 277 cm-1 respectively.

scholarly journals Preparation and the Microwave and Infrared Spectra of Vinyl Ketene

1979 ◽  
Vol 34 (11) ◽  
pp. 1269-1274 ◽  
Author(s):  
Erik Bjarnov
Keyword(s):  
Dipole Moment ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Room Temperature ◽  
Normal Modes ◽  
Spectroscopic Constants ◽  
Electrical Dipole ◽  
Electrical Dipole Moment ◽  
Vacuum Pyrolysis ◽  
Modes Of Vibration

Vinyl ketene (1,3-butadiene-1-one) has been synthesized by vacuum pyrolysis of 3-butenoic 2-butenoic anhydride. The microwave and infrared spectra of vinyl ketene in the gas phase at room temperature have been studied. The trans-rotamer has been identified, and the spectroscopic constants were found to be Ã= 39571(48) MHz, B̃ = 2392.9252(28) MHz, C̃ = 2256.0089(28) MHz, ⊿j = 0.414(31) kHz, and ⊿JK = - 34.694(92) kHz. The electrical dipole moment was found to be 0.987(23) D with μa = 0.865(14) D and μb = 0.475(41) D. A tentative assignment has been made for 17 of the 21 normal modes of vibration

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