Theoretical study on low-lying electronic states of CP radical: Energy levels, Einstein coefficients, Franck-Condon factors and radiative lifetimes

Author(s):  
Zhi Qin ◽  
Junming Zhao ◽  
Linhua Liu
1979 ◽  
Vol 57 (8) ◽  
pp. 1178-1184 ◽  
Author(s):  
M. L. Sink ◽  
A. D. Bandrauk

Ab initio Cl calculations of the transition moment for the B′2Σ+–X2Σ+ transition in MgH are reported. Theoretical values for the Franck–Condon factors, band strengths, band oscillator strengths, and transition probabilities have been computed for MgH and MgD. An analysis of our results for this system predicts many bands to be observable which have not yet been identified. Dipole moment functions and vibrationally averaged dipole moments are given for the X2Σ+, A2Π, and B′2Σ+ electronic states.


2001 ◽  
Vol 79 (2-3) ◽  
pp. 299-343 ◽  
Author(s):  
T Hirao ◽  
P F Bernath

The A1Π – X1Σ+ and B1Σ+ – X1Σ+ transitions of copper monobromide, CuBr, were recorded with a Fourier transform spectrometer. The emission was generated by using a hollow cathode discharge of Ar buffer gas and a mixture of Cu and CuBr powders. The mass-dependent Dunham expansion formula was used to obtain improved molecular constants for the ground, A and B states. These molecular constants provided RKR potential curves and Franck–Condon factors for the A–X and B–X transitions.PACS No. 35.80 transitions. PACS No. 35.80


1985 ◽  
Vol 63 (11) ◽  
pp. 3264-3268 ◽  
Author(s):  
Britta L. Schürmann ◽  
Robert J. Buenker

Abinitio potential curves of the X2A″ ground state and the first excited A2A′ state (2Π in linear geometry) of HNCl are calculated employing multi-reference single- and double-excitation configuration interaction in order to aid in the search for this system experimentally. A vibrational analysis (frequencies and Franck–Condon factors) of the A2A′ – X2A″ transition is undertaken by neglecting coupling between the various modes. Diagonal and off-diagonal force constants together with the fundamental frequencies have been calculated by including mode coupling for both electronic states, and oscillator strengths and radiative lifetimes are also obtained. Comparison with theoretical and experimental results for other isovalent systems is also made in order to establish trends in this group of HAB systems.


1975 ◽  
Vol 53 (5) ◽  
pp. 472-485 ◽  
Author(s):  
Walter J. Balfour ◽  
Rodger F. Whitlock

The electronic spectrum of calcium vapor has been photographed in absorption from 460 to 600 nm. A many line spectrum due to Ca2 has been identified from vibrational and rotational analyses and a total of 3800 lines involving 47 bands in the A1Σu+ ← X1Σg+ system of 40Ca2 have been assigned. Analysis shows that the X1Σg+ state is weakly bound with a dissociation energy De″ = 1075 ± 150 cm−1. The A1Σu+ state is considerably more stable. Term values, Dunham coefficients, and RKR potential energy curves have been determined for both electronic states, and Franck–Condon factors, with their dependence on rotation, have been evaluated. The more important constants for the ground state are ωe″ = 64.93 cm−1, ωexe″ = 1.07 cm−1, re″ = 0.4277 nm and those of the upper state are, [Formula: see text], [Formula: see text].Le spectre électronique de la vapeur de calcium a été photographié en absorption, de 460 à 600 nm. Un spectre de plusieurs raies provenant de Ca2 a été identifié à partir des analyses vibrationnelle et rotationnelle; on a déterminé les transitions correspondant à un total de 3800 raies appartenant à 47 bandes du système A1Σu+ ← X1Σg+ de 40Ca2. L'analyse montre que l'état X1Σg+ est faiblement lié, avec une énergie de dissociation


2019 ◽  
Vol 2 (1) ◽  
Author(s):  
Ming Li ◽  
Jacek Kłos ◽  
Alexander Petrov ◽  
Svetlana Kotochigova

AbstractAn optical cycling center (OCC) is a recently coined term to indicate two electronic states within a complex quantum object that can repeatedly experience optical laser excitation and spontaneous decay, while being well isolated from its environment. Here we present a quantitative understanding of electronic, vibrational, and rotational excitations of the polyatomic SrOH molecule, which possesses a localized OCC near its Sr atom. In particular, we describe the vibrationally dependent trends in the Franck–Condon factors of the bending and stretching modes of the molecular electronic states coupled in the optical transition. These simulations required us to perform electronic structure calculations of the multi-dimensional potential energy surfaces of both ground and excited states, the determination of vibrational and bending modes, and corresponding Franck–Condon factors. We also discuss the extent to which the optical cycling center has diagonal Franck–Condon factors.


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