scholarly journals Near dissociation states for H2+–He on MRCI and FCI potential energy surfaces

2019 ◽  
Vol 21 (45) ◽  
pp. 24976-24983 ◽  
Author(s):  
Debasish Koner ◽  
Juan Carlos San Vicente Veliz ◽  
Ad van der Avoird ◽  
Markus Meuwly
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Vibrational States ◽  
Energy Surfaces

Ro-vibrational states for H2+–He on new kernel-based potential energy surfaces based on MRCI and FCI calculations.

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

2019 ◽  
Vol 21 (25) ◽  
pp. 13504-13525 ◽  
Author(s):  
Michael P. Metz ◽  
Krzysztof Szalewicz ◽  
János Sarka ◽  
Roland Tóbiás ◽  
Attila G. Császár ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Water Molecules ◽  
Vibrational States ◽  
Energy Surfaces ◽  
Environmental Relevance

Motivated by the energetic and environmental relevance of methane clathrates, highly accurate ab initio potential energy surfaces (PESs) have been developed for the three possible dimers of the methane and water molecules: (H2O)2, CH4·H2O, and (CH4)2.

scholarly journals Diagonal Born-Oppenheimer Corrections to the Ground Electronic State Potential Energy Surfaces of Ozone: Improvement of Ab Initio Vibrational Band Centers for the 16O3, 17O3 and 18O3 Isotopologues

2020 ◽  
Author(s):  
Attila Tajti ◽  
Péter Szalay ◽  
Roman V. Kochanov ◽  
Vladimir G. Tyuterev
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational States ◽  
Theoretical Predictions ◽  
Order Of Magnitude ◽  
State Potential ◽  
Effective Models ◽  
Energy Surfaces ◽  
Mass Dependent

<div>Mass-dependent diagonal Born-Oppenheimer corrections (DBOC) to the ab initio electronic ground state potential energy surface for tseveral isotopologues of the ozone molecule are reported for the first time. The comparison with experimental band centers shows a significant improvement of the accuracy with respect to the best Born-Oppenheimer (BO) ab initio calculations reducing the total root-mean-squares (calculated - observed) deviations by about factor of two. For the set of 16O3 vibrations up to five bending and four stretching quanta, the mean (calculated - observed) deviations drop down from 0.7 cm-1 (BO) to about 0.1 cm-1, with the most pronounced improvement seen for bending states and for mixed bend-stretch polyads. In case of bending band centers directly observed under high spectral resolutions, the errors are reduced by more than order of magnitude from observed levels, approaching nearly experimental accuracy. New sets of ab initio vibrational states can be used for improving spectroscopic effective models for analyses of observed high-resolution spectra, particularly in cases of accidental resonances with ,,dark'' states requiring accurate theoretical predictions.</div>

scholarly journals Some new studies on intermolecular interaction of C3-Ar complex

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Aiqing Zhao ◽  
Hongli Wang ◽  
Rui Zheng
Keyword(s):  
Potential Energy ◽  
Intermolecular Interaction ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Theoretical Studies ◽  
Vibrational States ◽  
Energy Surfaces

AbstractTheoretical studies of the intermolecular potential energy surfaces (PESs), the intermolecular vibrational states and the wavefunctions for the C

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