scholarly journals Importance of zero-point energy for crystalline ice phases: A comparison of force fields and density functional theory

2019 ◽  
Vol 150 (23) ◽  
pp. 234504 ◽  
Author(s):  
Soroush Rasti ◽  
Jörg Meyer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Force Fields ◽  
Zero Point ◽  
Zero Point Energy ◽  
Functional Theory ◽  
Point Energy

Density functional theory and empirical derived force fields for the delocalized polaron form of polyaniline

2005 ◽  
Vol 61 (7) ◽  
pp. 1419-1429 ◽  
Author(s):  
Z. Cherrak ◽  
P. Lagant ◽  
N. Benharrats ◽  
A. Semmoud ◽  
F. Hamdache ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory

scholarly journals Quantum Mechanical Investigations into Thermochemistry Properties and Electronic, Structural of Nanocrystals

2019 ◽  
Vol 29 (3) ◽  
pp. 133
Author(s):  
Huda M. Jawad
Keyword(s):  
Density Functional ◽  
Gallium Phosphide ◽  
Zero Point ◽  
Basis Set ◽  
Quantum Mechanical ◽  
Generalized Gradient ◽  
Actual System ◽  
Functional Theory ◽  
Point Energy ◽  
The Density Functional Theory

This paper presents quantum mechanical investigations that is into electronic and thermochemistry properties of Gallium phosphide. It also investigates diamondoids and nanocrystals using the density functional theory. This is done at the generalized gradient approximation of Perdew et al basis set. This has been used to create Gaussian 09 program auxiliary by Gaussian view. In order to full investigate the ionization potential, affinity, valance bond, conduction bond, zero point energy and thermochemistry properties. The result GaP diamondoids. Electron affinity and conduction band, decreases as a function of the total number of Ga and P atoms in most of the investigated range. Ionization energies zero point and valance bands increased with the number of Ga and P atoms but there are fluctuations in tetramantane and hexamantane In fact, since the present diamondoids are built from nearly cubic cages. Thermochemistry entails calculation of frequency which also includes thermochemical analysis of actual system comprising of thermal energy correction, heat capacity and entropy.

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