Investigation of Nonadiabatic Effects for the Vibrational Spectrum of a Triatomic Molecule: The Use of a Single Potential Energy Surface with Distance-Dependent Masses for H3+

2017 ◽  
Vol 121 (37) ◽  
pp. 7016-7030 ◽  
Author(s):  
Ralph Jaquet ◽  
Mykhaylo V. Khoma
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Triatomic Molecule ◽  
Nonadiabatic Effects ◽  
Single Potential

Water models based on a single potential energy surface and different molecular degrees of freedom

2005 ◽  
Vol 122 (22) ◽  
pp. 224509 ◽  
Author(s):  
Humberto Saint-Martin ◽  
Jorge Hernández-Cobos ◽  
Iván Ortega-Blake
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Degrees Of Freedom ◽  
Energy Surface ◽  
Water Models ◽  
Single Potential

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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