Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N[sub 2]O

2012 ◽  
Author(s):  
Feng Wang ◽  
Wenning Pang ◽  
Patrick Duffy
Keyword(s):  
Performance Assessment ◽  
Density Functional ◽  
Orbital Momentum ◽  
Basis Sets ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Momentum Distributions ◽  
Slater Basis

Structure and Polarizability of Small (GaAs)n Clusters (n= 2, 3, 4, 5, 6, and 8)

2006 ◽  
Vol 1 (1) ◽  
pp. 255-258 ◽  
Author(s):  
P. Karamanis ◽  
D. Begué ◽  
C. Pouchan
Keyword(s):  
Gallium Arsenide ◽  
Density Functional ◽  
Basis Set ◽  
Basis Sets ◽  
Large Core ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Potential Basis ◽  
Correlation Consistent ◽  
Pseudo Potential

Abstract: We studied the structure and polarizability of small stoichiometric gallium arsenide clusters (GaAs)n (n= 2, 3, 4, 5, 6 and 8) with conventional ab-initio and density functional methods relying on correlation consistent large-core relativistic pseudo potential basis set. Our results show that computations based on those basis sets yield reasonable results compared to all electron basis sets and the polarizability/atom of small gallium arsenide clusters up to the octamer, is predicted to be larger than the Clausius-Mosotti bulk value.

Substituent effect on N–H bond dissociation enthalpies of carbamates: a theoretical study

2015 ◽  
Vol 93 (3) ◽  
pp. 279-288 ◽  
Author(s):  
Rupinder preet Kaur ◽  
Damanjit Kaur ◽  
Ritika Sharma
Keyword(s):  
Substituent Effect ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Stabilization Energy ◽  
Isodesmic Reactions ◽  
Bond Dissociation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Orbital Analysis

The present investigation deals with the study of the N–H bond dissociation enthalpies (BDEs) of the Y-substituted (NH2-C(=X)Y-R) and N-substituted ((R)(H)NC(=X)YH) carbamates (X, Y = O, S, Se; R = H, CH3, F, Cl, NH2), which have been evaluated using ab initio and density functional methods. The variations in N−H BDEs of these Y-substituted and N-substituted carbamates as the effect of substituent have been understood in terms of molecule stabilization energy (ME) and radical stabilization energy (RE), which have been calculated using the isodesmic reactions. The natural bond orbital analysis indicated that the electrodelocalization of the lone pairs of heteroatoms in the molecules and radicals affect the ME and RE values depending upon the type and site of substitution (whether N- or Y-). The variations in N−H BDEs depend upon the combined effect of molecule stabilization and radical stabilization by the various substituents.

TIME DEPENDENT DENSITY FUNCTIONAL METHODS AND THEIR APPLICATION TO CHEMICAL PHYSICS

2004 ◽  
Vol 03 (01) ◽  
pp. 117-144 ◽  
Author(s):  
AKIRA YOSHIMORI
Keyword(s):  
Density Functional ◽  
Nonlinear Effects ◽  
Functional Method ◽  
Time Dependent ◽  
Solvation Dynamics ◽  
Chemical Physics ◽  
Functional Theory ◽  
Polar Liquids ◽  
Density Functional Methods ◽  
Functional Methods

This article reviews microscopic development of time dependent functional method and its application to chemical physics. It begins with the formulation of density functional theory. The time dependent extension is discussed after the equilibrium formulation. Its application is explained by solvation dynamics. In addition, it reviews studies of nonlinear effects on polar liquids and simple mixtures.

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