Franck—Condon Factors and Electronic Oscillator Strengths for Nitric Oxide Ultraviolet Band Systems

1964 ◽  
Vol 40 (2) ◽  
pp. 562-566 ◽  
Author(s):  
Horace A. Ory
1995 ◽  
Vol 73 (1-2) ◽  
pp. 18-34 ◽  
Author(s):  
M. R. J. Hachey ◽  
F. Grein

For planar H2CS, (C2ν), the CS stretch potential curves were obtained for the four to six lowest singlet states of each symmetry species by using multireference CI methods. Included were the (n, 4s), (n, 4p), (n, 3d), (π, 4s), and (π, 4p) Rydberg as well as the (n, π*), (π, π*), (σ, π*), (n, σ*), (n0, π*2), and (nπ, π*2) valence states. Vertical and adiabatic excitation energies, equilibrium CS distances, vibrational frequencies for the CS stretching mode, dipole moments, oscillator strengths, and Franck–Condon factors were evaluated and found to be in good agreement with known experimental data. The role of the 1(π, π*) state that diabatically crosses all 1A1 states, including the n2 ground-state configuration, causing many interactions with other states, has been given special attention. The following reassignments and predictions are of interest. (i) A switch of Ẽ and [Formula: see text], with 1A1(n, 4py) corresponding to the Ẽ bands and 1B2(n, 4pz) corresponding to the [Formula: see text] bands is suggested, based on the energetic ordering. (ii) Because of strong Franck–Condon factors, hot bands are suggested to play an important role in the analysis of the CS stretch progression of [Formula: see text]. (iii) The [Formula: see text] system, only studied in low resolution, is predicted to have high intensity and be perturbed due to the crossing of (π, π*) with (n, 4py) in the vertical region. The CS stretch bands should be observable. (iv) Observed combination modes in the [Formula: see text] system may be due to vibronic mixing of (π, π*) with (σ, π*).


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.


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.


Author(s):  
Jia-Lin Chang ◽  
Wen-Hsin Kuo ◽  
Yun-Jhu Huang ◽  
Mu-Fong Chang ◽  
Jui-Yang Huang ◽  
...  

Sign in / Sign up

Export Citation Format

Share Document