Calculation of Potential Energy Surfaces for HCO and HNO Using Many-Body Methods

1981 ◽  
pp. 133-167 ◽  
Author(s):  
George F. Adams ◽  
Gary D. Bent ◽  
Rodney J. Bartlett ◽  
George D. Purvis
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Many Body ◽  
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.

Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

2009 ◽  
Vol 130 (18) ◽  
pp. 184102 ◽  
Author(s):  
M. Malshe ◽  
R. Narulkar ◽  
L. M. Raff ◽  
M. Hagan ◽  
S. Bukkapatnam ◽  
...  
Keyword(s):  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Many Body ◽  
Generalized Potential ◽  
Energy Surfaces
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