Potential Energy Curves, Transition Dipole Moments, and Franck–Condon Factors of the 12 Low-Lying States of BrO– Anion

2017 ◽  
Vol 121 (43) ◽  
pp. 8207-8216 ◽  
Author(s):  
Yuan Yin ◽  
Deheng Shi ◽  
Jinfeng Sun ◽  
Zunlue Zhu
Keyword(s):  
Potential Energy ◽  
Dipole Moments ◽  
Potential Energy Curves ◽  
Transition Dipole ◽  
Transition Dipole Moments ◽  
Condon Factors ◽  
Franck Condon

Possible schemes of photoassociation processes in the KLi molecule with newly calculated potential energy curves

Open Physics ◽  
2013 ◽  
Vol 11 (9) ◽  
Author(s):  
Łukasz Miądowicz ◽  
Patryk Jasik ◽  
Józef Sienkiewicz
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Dipole Moments ◽  
Potential Energy Curves ◽  
Ground Electronic State ◽  
Transition Dipole ◽  
Transition Dipole Moments ◽  
Condon Factors ◽  
Franck Condon ◽  
Calculated Potential Energy

AbstractWe present four promising schemes for photoassociative formation of KLi molecule in its ground electronic state. Analysis is based on newly calculated adiabatic potentials supported by transition dipole moments and Franck-Condon factors.

Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

2017 ◽  
Vol 26 (3) ◽  
pp. 033101 ◽  
Author(s):  
Ming-Jie Wan ◽  
Cheng-Guo Jin ◽  
You Yu ◽  
Duo-Hui Huang ◽  
Ju-Xiang Shao
Keyword(s):  
Potential Energy ◽  
Dipole Moments ◽  
Potential Energy Curves ◽  
Transition Dipole ◽  
Radiative Lifetimes ◽  
Transition Dipole Moments

Accurate calculations on 20 Λ–S states of the BP radical: potential energy curves, spectroscopic parameters, and electronic transition properties

2015 ◽  
Vol 93 (10) ◽  
pp. 1088-1095 ◽  
Author(s):  
Xinxin Wang ◽  
Deheng Shi ◽  
Jinfeng Sun
Keyword(s):  
Potential Energy ◽  
Dipole Moments ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Weakly Bound ◽  
Transition Dipole ◽  
Spectroscopic Parameters ◽  
Complete Basis Set ◽  
Condon Factors ◽  
S States

The potential energy curves of 20 Λ–S states of BP yeilded from the first two dissociation limits B(2Pu) + P(4Su) and B(2Pu) + P(2Du) have been calculated by the internally contracted multireference configuration interaction approach with the Davidson correction. Especially the core–valence correlation and scalar relativistic corrections are included in the present work. Potential energy curves are also extrapolated to the complete basis set limit. According to the potential energy curves, the spectroscopic parameters are determined and compared with those available in the literature. The convergent behavior of the present calculations is discussed with respect to the basis set and level of theory. Of the 20 states, the 23∑– and 33∑– states have the avoided crossings, which are very weakly bound ones, the 21∑–, and the 13Δ and 23Δ states possess a double well. Subsequently, the transition dipole moments, Franck–Condon factors, and radiative times of the transitions 31Π–b1Π, 23Δ–X3Π, 23∑––A3∑–, 33∑––A3∑–, and 15∑––15Π are calculated.

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