An ab initio study of the transition moments, transition probabilities, and radiative lifetimes of the quartet states of the BeN molecule

1994 ◽  
Vol 226 (5-6) ◽  
pp. 463-468 ◽  
Author(s):  
Orlando Roberto-Neto ◽  
Fernando R. Ornellas
Keyword(s):  
Ab Initio ◽  
Transition Probabilities ◽  
Ab Initio Study ◽  
Radiative Lifetimes ◽  
Transition Moments

scholarly journals Metastable level properties of the excited configuration 4p64d84f

2015 ◽  
Vol 55 (2) ◽  
Author(s):  
Rasa Karpuškienė ◽  
Pavel Bogdanovich ◽  
Romualdas Kisielius
Keyword(s):  
Ab Initio ◽  
Configuration Interaction ◽  
Transition Probabilities ◽  
Excited Configuration ◽  
Metastable Level ◽  
Radiative Lifetimes ◽  
Hartree Fock ◽  
Radiative Transitions

Metastable levels in rhodium-like ions with the ground configuration 4p64d9 and the excited configurations 4p64d84f and 4p54d10 are investigated. The ab initio calculations of the level energies, radiative multipole transition probabilities are performed in a quasirelativistic Hartree–Fock approximation employing an extensive configuration interaction based on quasirelativistic transformed radial orbitals. Systematic trends in the behavior of calculated radiative lifetimes of the metastable levels are studied for the ions from Z = 60 to Z = 92. The significance of the radiative transitions of higher multipole order (M2 and E3) for the calculated radiative lifetimes is demonstrated and discussed.

Ab initio study of the anharmonic properties of dipole moment functions of ammonia and the oxonium ion

1988 ◽  
Vol 53 (10) ◽  
pp. 2175-2190 ◽  
Author(s):  
Petr Pracna ◽  
Zdeněk Havlas
Keyword(s):  
Experimental Data ◽  
Dipole Moment ◽  
Ab Initio ◽  
Reasonable Agreement ◽  
Ab Initio Study ◽  
Transition Moments ◽  
Wide Range ◽  
Moment Functions ◽  
Vibrational Bands ◽  
Electronic Ground

Ab initio SCF electric dipole moment functions of the electronic ground states of ammonia and the oxonium ion are determined over a wide range of vibrational coordinates. The dipole moment functions are used within the framework of the nonrigid invertor Hamiltonian to evaluate transition moments for various types of vibrational bands. Reasonable agreement with experimental data for ammonia is achieved by scaling the dipole moment function. Several new transition moments for combination and hot bands are predicted.

scholarly journals Charge carrier transport and lifetimes in n-type and p-type phosphorene as 2D device active materials: an ab initio study

2016 ◽  
Vol 18 (32) ◽  
pp. 22706-22711 ◽  
Author(s):  
E. Tea ◽  
C. Hin
Keyword(s):  
Charge Carrier ◽  
Ab Initio ◽  
First Principles ◽  
Carrier Transport ◽  
Charge Carrier Transport ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Active Materials ◽  
Radiative Lifetimes ◽  
P Type

Electron and hole non-radiative lifetimes in phosphorene are investigated by first principles calculations.

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