Accurate potential energy and transition dipole moment curves for several electronic states of CO+

2000 ◽  
Vol 112 (4) ◽  
pp. 1804-1808 ◽  
Author(s):  
Kazutoshi Okada ◽  
Suehiro Iwata
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Electronic States ◽  
Transition Dipole Moment ◽  
Transition Dipole

scholarly journals Electronic structure with dipole moment and ionicity calculations of the low-lying electronic states of the ZnF molecule

2017 ◽  
Vol 95 (1) ◽  
pp. 22-27 ◽  
Author(s):  
Soumaya Elmoussaoui ◽  
Nayla El-Kork ◽  
Mahmoud Korek
Keyword(s):  
Dipole Moment ◽  
Ground State ◽  
Bound States ◽  
Radiative Lifetime ◽  
Electronic States ◽  
Rotational Constant ◽  
Transition Dipole Moment ◽  
Transition Dipole ◽  
Complete Active Space ◽  
Self Consistent Field

Adiabatic potential energy curves of the 28 low-lying doublet and quartet electronic states in the representation 2s+1Λ(±) of the zinc monofluoride molecule are investigated using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction (MRCI) method including single and double excitations with the Davidson correction (+Q). The internuclear distance Re, the harmonic frequency ωe, the static and transition dipole moment μ, the rotational constant Be, and the electronic transition energy with respect to the ground state Te are calculated for the bound states. The transition dipole moment between some doublet states is used to determine the Einstein spontaneous A21 and induced emission [Formula: see text] coefficients, as well as the spontaneous radiative lifetime τspon, emission wavelength λ21, and oscillator strength f21. The ground state ionicity qionicity and equilibrium dissociation energy DE,e are also computed. The comparison between the values of the present work and those available in the literature for several electronic states shows very good agreement. Twenty-three new electronic states have been studied in the present work for the first time.

Multireference calculations of potential energy and transition dipole moment surfaces for first and second UV absorption bands of N2O

2014 ◽  
Vol 13 (02) ◽  
pp. 1450020
Author(s):  
Mohammad Noh Daud
Keyword(s):  
Dipole Moment ◽  
Potential Energy ◽  
Excited States ◽  
Transition Dipole Moment ◽  
Basis Set ◽  
Conical Intersections ◽  
Excitation Energies ◽  
Absorption Bands ◽  
Transition Dipole ◽  
Vertical Excitation

A great deal of theoretical work has been carried out to investigate the properties of the six lowest singlet electronic states of N 2 O molecule: the ground state X 1A′; the excited states 11A′′, 21A′, 21A′′, 31A′ and 31A′′. Multireference configuration interaction (MRCI) approach has been used to compute the full-dimensional potential energy surfaces of the six lowest states employing aug-cc-pVQZ minus g orbital basis set. It was found that such of highly accurate potential yields excellent results of bond dissociation and vertical excitation energies in comparison with the experimental values. Several important symmetry and nonsymmetry related conical intersections in linear and bent geometries have been discussed. Of particular interest is the location of conical intersections between the 21A′(1Δ) and 31A′(1Π) states, and between the 11A′′(1Σ-) and 31A′′(1Π) states in linear geometry, as well as conical intersection between the X 1A′ and 21A′ states in bent geometry. The corresponding transition dipole moment surfaces have also been computed, connecting the ground electronic state to the lowest five excited states. Detailed discussion on the vector properties of the dipole transition has been presented specifically in the vicinity of the conical intersections.

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