Erratum: “Energy switching approach to potential surfaces: An accurate single-valued function for the water molecule” [J. Chem. Phys. 105, 3524 (1996)]

1997 ◽  
Vol 107 (15) ◽  
pp. 5987-5987 ◽  
Author(s):  
A. J. C. Varandas
Keyword(s):  
Water Molecule ◽  
Chem Phys ◽  
Potential Surfaces

Vibrationally Averaged Potential Energy Surfaces and Microwave Spectra for Isotopic Ne-CO2 Complexes

2014 ◽  
Vol 670-671 ◽  
pp. 235-239
Author(s):  
Rong Chen ◽  
Xiao Ling Luo
Keyword(s):  
Potential Energy ◽  
Normal Mode ◽  
Potential Energy Surfaces ◽  
Energy Levels ◽  
Chem Phys ◽  
Lanczos Algorithm ◽  
Potential Surfaces ◽  
Microwave Spectra ◽  
Stretching Vibration ◽  
Energy Surfaces

Averaged potential energy surfaces for isotopic Ne–CO2complexes (20Ne–18O13C16O,20Ne–17O12C16O and22Ne–17O12C16O) are presented. According to the latestab initiopotential of20Ne–12C16O2(R. Chen, H. Zhu, D. Q. Xie, J. Chem. Phys, 133, 2010, 104302,) which incorporates its dependence on theQ3normal mode for the antisymmetric stretching vibration of the CO2molecule, we obtain the averaged potentials for20Ne–18O13C16O,20Ne–17O12C16O and22Ne–17O12C16O complexes by integrating the potential energy surface overQ3normal mode. Each averaged potential surfaces are found to have a T-shaped global minimum and two equivalent linear local minima. The radial DVR/angular FBR method and the Lanczos algorithm are applied to calculate the rovibrational energy levels. Comparison with the available experimental values showed an overall excellent agreement for all spectroscopic parameters and the microwave spectra.

Energy switching approach to potential surfaces. III. Three-valued function for the water molecule

1998 ◽  
Vol 108 (18) ◽  
pp. 7623-7630 ◽  
Author(s):  
A. J. C. Varandas ◽  
A. I. Voronin ◽  
P. J. S. B. Caridade
Keyword(s):  
Water Molecule ◽  
Potential Surfaces

scholarly journals Correction: Enhancement of electron accepting ability of para-benzoquinone by a single water molecule

2020 ◽  
Vol 22 (10) ◽  
pp. 6013-6014
Author(s):  
Golda Mensa-Bonsu ◽  
Aude Lietard ◽  
Jan R. R. Verlet
Keyword(s):  
Water Molecule ◽  
Chem Phys ◽  
Single Water Molecule ◽  
Phys Chem Chem Phys

Correction for ‘Enhancement of electron accepting ability of para-benzoquinone by a single water molecule’ by Golda Mensa-Bonsu et al., Phys. Chem. Chem. Phys., 2019, 21, 21689–21692.

Distributed approximating functional approach to fitting and predicting potential surfaces. 1. Atom-atom potentials (Chem. Phys. Letters 252 (1996) 62)

1996 ◽  
Vol 256 (6) ◽  
pp. 684 ◽  
Author(s):  
Anatoli M. Frishman ◽  
Davod K. Hoffman ◽  
Mark Arnold ◽  
Rimantas J. Rakauskas ◽  
Donald J. Kouri
Keyword(s):  
Chem Phys ◽  
Functional Approach ◽  
Potential Surfaces

Erratum: “Auger spectrum of a water molecule after single and double core ionization” [J. Chem. Phys. 136, 144304 (2012)]

2014 ◽  
Vol 141 (6) ◽  
pp. 069904
Author(s):  
L. Inhester ◽  
C. F. Burmeister ◽  
G. Groenhof ◽  
H. Grubmüller
Keyword(s):  
Water Molecule ◽  
Auger Spectrum ◽  
Chem Phys
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