Electronic structure and proton affinity of methylenephosphorane by ab initio methods including electron correlation

1977 ◽  
Vol 99 (2) ◽  
pp. 353-360 ◽  
Author(s):  
Hans Lischka
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Proton Affinity ◽  
Electron Correlation ◽  
Ab Initio Methods

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

2005 ◽  
Vol 45 (1) ◽  
pp. 106-114 ◽  
Author(s):  
Tatiana I. Netzeva ◽  
Aynur O. Aptula ◽  
Emilio Benfenati ◽  
Mark T. D. Cronin ◽  
Giuseppina Gini ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Organic Chemicals ◽  
Ab Initio Methods

Dependence of the normal modes on the electronic structure of various phases of ice as calculated by ab initio methods

2003 ◽  
Vol 81 (1-2) ◽  
pp. 225-231 ◽  
Author(s):  
S Jenkins ◽  
S R Kirk ◽  
A S Côté ◽  
D K Ross ◽  
I Morrison
Keyword(s):  
Electronic Structure ◽  
Density Distribution ◽  
Charge Density ◽  
Ab Initio ◽  
Normal Modes ◽  
Cost Effective ◽  
Ab Initio Methods ◽  
Charge Density Distribution ◽  
The Creation

The charge-density distribution in various phases of ice is used to explore the information that can be obtained about the preferred directions of motion of atoms so as to investigate the possibility of the creation of more efficient and computationally cost-effective dynamical matrices. PACS Nos.: 63.20Dj, 31.90+s, 71.10-w

Electronic structure and photoemission properties of EuF3 and EuCo2X2 (X = Si, Ge) compounds by ab initio methods

2007 ◽  
Vol 442 (1-2) ◽  
pp. 239-241 ◽  
Author(s):  
J. Deniszczyk ◽  
W. Burian ◽  
P. Maślankiewicz ◽  
J. Szade
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Methods

Ab initio study of the structure of the hydrogen maleate anion

1993 ◽  
Vol 71 (3) ◽  
pp. 303-306 ◽  
Author(s):  
Miguel A. Ríos ◽  
Jesús Rodríguez
Keyword(s):  
Hydrogen Bond ◽  
Proton Transfer ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Ab Initio Methods ◽  
Ab Initio Study ◽  
Barrier Heights ◽  
Minimum Potential ◽  
Complete Optimization

The hydrogen maleate ion was studied by ab initio methods with complete optimization at the 3-21G, 6-31G, 6-31G**, and 6-31+G(2d,1p) levels. To study the influence of electron correlation, MP2 calculations have been done for the 6-31G** geometry. All calculations at the HF level predicted an asymmetric hydrogen bond with a double minimum potential governing transfer between the two equivalent structures. Moreover, both asymmetry and proton transfer barrier increase systematically with the power of the basis set used, with calculated barrier heights of 0.12 (3-21G), 1.59 (6-31G), 1.64 (6-31G**), and 2.00 kcal/mol (6-31+G). Only the introduction of the electron correlation at the MP2 level seems to predict a single minimum potential.

scholarly journals Электронная структура и диффузия натрия в Na-=SUB=-4-x-=/SUB=-K-=SUB=-x-=/SUB=-Mg(MoO_4)-=SUB=-3-=/SUB=-

2021 ◽  
Vol 63 (10) ◽  
pp. 1605
Author(s):  
Д.В. Суетин ◽  
А.В. Сердцев ◽  
Н.И. Медведева
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Band Gap ◽  
High Temperatures ◽  
Sharp Increase ◽  
Ab Initio Methods ◽  
Two Dimensional ◽  
One Dimensional ◽  
And Migration ◽  
Sodium Diffusion

The electronic structure and sodium diffusion in Na4-xKxMg(MoO4)3 with an alluadite structure have been investigated by ab initio methods. It was found that this molybdate is an insulator with a band gap of 3.5 eV for x = 0.25. The most probable positions of potassium in the sodium sublattice have been determined, and the preferred pathways for sodium migration have been established. It has been shown that the barriers to sodium diffusion in Na4-xKxMg(MoO4)3 significantly depend on the composition, position of potassium, and migration path. The introduction of potassium leads to a significant decrease in the barriers to both one-dimensional (1D) and two-dimensional (2D) sodium diffusion. However, the presence of potassium in 1D channels can hinder the rapid migration of sodium, and a sharp increase in conductivity occurs only at high temperatures due to the order-disorder transition.

Sign in / Sign up

Export Citation Format

Share Document