Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications

2012 ◽  
Vol 51 (1) ◽  
pp. 289-296 ◽  
Author(s):  
Ramon Carbó-Dorca
Keyword(s):  
Density Function ◽  
Basis Set ◽  
Shape Functions ◽  
First Order ◽  
Lcao Mo

First-order interaction energies and the basis set truncation effects

2006 ◽  
Vol 104 (3) ◽  
pp. 395-407 ◽  
Author(s):  
Anna Kaczmarek ◽  
Andrzej J. Sadlej ◽  
Jerzy Leszczynski
Keyword(s):  
Basis Set ◽  
Interaction Energies ◽  
Order Interaction ◽  
First Order

A Systematic abinitio LCAO–MO–SCF Study of the Ionization Potentials, Electron, Proton, Hydrogen, and Hydride Affinities of SHn Molecules and Ions

1975 ◽  
Vol 53 (24) ◽  
pp. 3747-3756 ◽  
Author(s):  
Roy E. Kari ◽  
Imre G.A Csizmadia
Keyword(s):  
Ionization Potentials ◽  
Basis Set ◽  
Charged Species ◽  
Polarization Functions ◽  
Gaussian Basis Set ◽  
Equilibrium Geometries ◽  
Lcao Mo

Equilibrium geometries and energies are obtained for SHn (n = 0, 1, 2, 3) neutral and charged species by the Roothaan LCAO–MO–SCF method. A large gaussian basis set including d and p polarization functions was employed. The calculated ionization potentials, electron, proton, hydrogen, and hydride affinities are discussed as well as compared with similar previously calculated properties for OHn (n = 0, 1, 2, 3) species.

scholarly journals The Interaction between Graphene and Oxygen Atom

Open Physics ◽  
2016 ◽  
Vol 14 (1) ◽  
pp. 690-694 ◽  
Author(s):  
Yifan Hao ◽  
Xuejun Zhao ◽  
Xuedan Song ◽  
Hongjiang Li ◽  
Xiaobing Zhu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Atom ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Function ◽  
Energy Surface ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Basis Set

AbstractBased on the density function theory (DFT) method, the interaction between the graphene and oxygen atom is simulated by the B3LYP functional with the 6-31G basis set. Due to the symmetry of graphene (C54H18, D6h), a representative patch is put forward to represent the whole graphene to simplify the description. The representative patch on the surface is considered to gain the potential energy surface (PES). By the calculation of the PES, four possible stable isomers of the C54H18-O radical can be obtained. Meanwhile, the structures and energies of the four possible stable isomers, are further investigated thermodynamically, kinetically, and chemically. According to the transition states, the possible reaction mechanism between the graphene and oxygen atom is given.

The choice of the optimal basis set for the 4th period atoms from Cu to Kr in SCF LCAO MO calculations on complex inorganic molecules

1973 ◽  
Vol 13 (4) ◽  
pp. 705-707
Author(s):  
S. P. Dolin ◽  
B. F. Shchegolev ◽  
N. M. Klimenko ◽  
E. L. Rozenberg ◽  
M. E. Dyatkina
Keyword(s):  
Basis Set ◽  
Mo Calculations ◽  
Optimal Basis ◽  
Inorganic Molecules ◽  
Lcao Mo
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