scholarly journals Erratum: “Potential energy surfaces and dynamics for the reactions between C(3P) and H3+ (1A1′)” [J. Chem. Phys. 108, 2424 (1998)]

2001 ◽  
Vol 114 (14) ◽  
pp. 6490-6490 ◽  
Author(s):  
Ryan P. A. Bettens ◽  
Michael A. Collins
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces

scholarly journals Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol

2019 ◽  
Vol 21 (15) ◽  
pp. 8179-8179
Author(s):  
Linyao Zhang ◽  
Donald G. Truhlar ◽  
Shaozeng Sun
Keyword(s):  
Potential Energy ◽  
Electronic Spectrum ◽  
Potential Energy Surfaces ◽  
Chem Phys ◽  
Energy Surfaces ◽  
Phys Chem Chem Phys

Correction for ‘Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenol’ by Linyao Zhang et al., Phys. Chem. Chem. Phys., 2018, 20, 28144–28154.

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

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.

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.

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