scholarly journals Publisher’s Note: “New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃1A1 and excited C̃1B2(21A′) states of SO2” [J. Chem. Phys. 144, 174301 (2016)]

2016 ◽  
Vol 144 (20) ◽  
pp. 209901
Author(s):  
Jacek Kłos ◽  
Millard H. Alexander ◽  
Praveen Kumar ◽  
Bill Poirier ◽  
Bin Jiang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Bound State ◽  
Chem Phys ◽  
Adiabatic Potential ◽  
Energy Surfaces

New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃1A1 and excited C̃1B2(21A′) states of SO2

2016 ◽  
Vol 144 (17) ◽  
pp. 174301 ◽  
Author(s):  
Jacek Kłos ◽  
Millard H. Alexander ◽  
Praveen Kumar ◽  
Bill Poirier ◽  
Bin Jiang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Bound State ◽  
Adiabatic Potential ◽  
Energy Surfaces

Erratum: “Ab initio computed diabatic potential energy surfaces of OH–HCl” [J. Chem. Phys. 122, 244325 (2005)]

2007 ◽  
Vol 126 (7) ◽  
pp. 079902 ◽  
Author(s):  
Paul E. S. Wormer ◽  
Jacek A. Kłos ◽  
Gerrit C. Groenenboom ◽  
Ad van der Avoird
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces

CALCULATION OF HO2 DENSITY OF STATES ON THREE POTENTIAL ENERGY SURFACES

2010 ◽  
Vol 09 (03) ◽  
pp. 653-665 ◽  
Author(s):  
H. ZHANG ◽  
S. C. SMITH
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Density Of States ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Many Body ◽  
Filter Diagonalization ◽  
Harmonic Density ◽  
Energy Surfaces ◽  
Semi Empirical

Density of states (DOS) in both bound and unimolecular dissociation regime for HO2 system have been calculated quantum mechanically by Lanczos homogeneous filter diagonalization (LHFD) method. Three potential energy surfaces are explored and the results are contrasted for the total angular momentum J = 0 density of states. While two ab initio potential energy surfaces (PESs) (TU PES, J Chem Phys, 115:3621 and XXZLG PES, J Chem Phys122:244) produce the DOSs which are in fairly good agreement, the semi-empirical double many-body expansion (DMBE) IV PES (J Phys Chem94:8073) generates the much higher DOSs in higher energy range. The quantum mechanical DOSs are also compared with Troe et al.'s results from harmonic density, semiclassical density and their early density of states on the same TU ab initio surface.

CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule

2006 ◽  
Vol 125 (20) ◽  
pp. 204307 ◽  
Author(s):  
Paolo Barletta ◽  
Sergei V. Shirin ◽  
Nikolai F. Zobov ◽  
Oleg L. Polyansky ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Energy Surfaces

scholarly journals Publisher’s Note: “Ab initio potential energy surfaces for NH(Σ3−)−NH(Σ3−) with analytical long range” [J. Chem. Phys. 131, 224314 (2009)]

2010 ◽  
Vol 132 (2) ◽  
pp. 029902
Author(s):  
Liesbeth M. C. Janssen ◽  
Gerrit C. Groenenboom ◽  
Ad van der Avoird ◽  
Piotr S. Żuchowski ◽  
Rafał Podeszwa
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Long Range ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces
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