Calculated vibrational spectra of glyoxal and oxalyl halides in the ground and first excited singlet electronic states

1997 ◽  
Vol 38 (2) ◽  
pp. 231-235
Author(s):  
V. I. Tyulin ◽  
G. M. Kuramshina ◽  
Yu. A. Pentin ◽  
Le Hyu Ho
Keyword(s):  
Vibrational Spectra ◽  
Electronic States ◽  
Excited Singlet

Vibrational potentials of the low frequency out‐of‐plane motion in the ground and excited singlet electronic states of 9,10‐dihydrophenanthrene

1992 ◽  
Vol 96 (10) ◽  
pp. 7229-7236 ◽  
Author(s):  
Marek Z. Zgierski ◽  
Francesco Zerbetto ◽  
Young‐Dong Shin ◽  
Edward C. Lim
Keyword(s):  
Low Frequency ◽  
Electronic States ◽  
Plane Motion ◽  
Excited Singlet ◽  
Out Of Plane

Excited singlet electronic states of acetylene:cisandtransstructures and energetics

1980 ◽  
Vol 73 (11) ◽  
pp. 5706-5710 ◽  
Author(s):  
S. P. So ◽  
Ross W. Wetmore ◽  
Henry F. Schaefer
Keyword(s):  
Electronic States ◽  
Excited Singlet

Vibrational spectra and analytical potential energy functions of some electronic states of Na2

2017 ◽  
Vol 95 (3) ◽  
pp. 253-261
Author(s):  
Qunchao Fan ◽  
Zhixiang Fan ◽  
Weiguo Sun ◽  
Yi Zhang ◽  
Jia Fu
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
Electronic States ◽  
Potential Energy Function ◽  
Spectroscopic Constants ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Analytical Potential ◽  
Consistent Method ◽  
Vibrational Energies

The improved variational algebraic energy consistent method (VAECM) is suggested to study the vibrational spectra and analytical potential energy functions of six excited electronic states [Formula: see text], 21Δg, (5d)1Δg, (6d)1Δg, (7d)1Δg, and (8d)1Δg of Na2. The full vibrational energies, the vibrational spectroscopic constants, the force constants fn, and the expansion coefficients an of the potential are tabulated. The VAECM analytical potential energy function with adjustable parameter λ for each electronic state is determined. The full vibrational energies of each of these electronic states correctly converge to its dissociation energy and have no artificial barrier in all the calculation ranges. The VAECM analytical potentials excellently agree with the Rydberg–Klein–Rees potentials.

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