The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface

2002 ◽  
Vol 116 (22) ◽  
pp. 9749-9767 ◽  
Author(s):  
Rüdiger Siebert ◽  
Paul Fleurat-Lessard ◽  
Reinhard Schinke ◽  
Martina Bittererová ◽  
S. C. Farantos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Threshold Dynamics ◽  
Dissociation Threshold ◽  
Vibrational Energies

Ab initio potential energy surface and vibrational energies of Li3−

1997 ◽  
Vol 269 (1-2) ◽  
pp. 138-144 ◽  
Author(s):  
Feng Wang ◽  
Frederick R.W. McCourt ◽  
Ellak I. Von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Vibrational Energies

Potential energy surface and ro-vibrational energies of Ne+3in the ground electronic state

2002 ◽  
Vol 90 (3) ◽  
pp. 1232-1239 ◽  
Author(s):  
Milan Šindelka ◽  
Vladimír Špirko ◽  
Jan Urban ◽  
Pavel Mach ◽  
Jerzy Leszczynski
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State ◽  
Vibrational Energies

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>

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>

Sign in / Sign up

Export Citation Format

Share Document