Vibrational spectrum and potential energy surface of the CH chromophore in CHD3

1988 ◽  
Vol 88 (9) ◽  
pp. 5408-5432 ◽  
Author(s):  
Marius Lewerenz ◽  
Martin Quack
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surface ◽  
Energy Surface

Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã A2′) state of HO2

2010 ◽  
Vol 133 (14) ◽  
pp. 144306 ◽  
Author(s):  
Anyang Li ◽  
Daiqian Xie ◽  
Richard Dawes ◽  
Ahren W. Jasper ◽  
Jianyi Ma ◽  
...  
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Reaction Dynamics

scholarly journals Computational Study of the Ro-Vibrational Spectrum of CO-CO2

2019 ◽  
Author(s):  
Eduardo Castro-Juárez, ◽  
Xiaogang Wang ◽  
Tucker Carrington ◽  
Ernesto Quintas Sanchez ◽  
Dawes, Richard
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Computational Study ◽  
Experimental Results ◽  
Intermolecular Potential ◽  
Rotational Constants ◽  
Out Of Plane ◽  
Vibrational Energies

<p>We report an accurate intermolecular potential energy surface for CO-CO2. We compute and assign many ro-vibrational energies and wavefunctions For both isomers, the fundamental transition frequencies agree well with previous experimental results. The rotational constants also agree well with their experimental counterparts. Vibration along the out-of-plane coordinates is very floppy.<br></p>

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