Investigation of non-adiabatic effects for the ro-vibrational spectrum of H3+: the use of a single potential energy surface with geometry-dependent nuclear masses

2018 ◽  
Vol 116 (23-24) ◽  
pp. 3507-3518 ◽  
Author(s):  
Ralph Jaquet ◽  
Mykhaylo V. Khoma
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Nuclear Masses ◽  
Single Potential

Explicitly correlated potential energy surface of , including relativistic and adiabatic corrections

2006 ◽  
Vol 364 (1848) ◽  
pp. 2855-2876 ◽  
Author(s):  
Werner Kutzelnigg ◽  
Ralph Jaquet
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Relativistic Effects ◽  
Large Set ◽  
Excited Singlet ◽  
Correct Treatment ◽  
Nuclear Masses ◽  
Explicitly Correlated ◽  
State Potential

After a short historical account of the theory of the ion, two ab initio methods are reviewed that allow the computation of the ground-state potential energy surface (PES) of in the Born–Oppenheimer (BO) approximation, with microhartree or even sub-microhartree accuracy, namely the R12 method and the method of explicitly correlated Gaussians. The BO-PES is improved by the inclusion of relativistic effects and adiabatic corrections. It is discussed how non-adiabatic effects on rotation and vibration can be simulated by corrections to the moving nuclear masses. The importance of the appropriate analytic fit to the computed points of the PES for the subsequent computation of the rovibronic spectrum is addressed. Some recent extensions of the computed PES in the energy region above the barrier to linearity are reviewed. This involves a large set of input geometries and the correct treatment of the dissociation asymptotics, including the coupling with the first excited singlet state. Some comments on this state as well as on the lowest triplet state of are made. The paper ends with a few remarks on the ion .

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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