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

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

Download Full-text

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

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2006.09.158 ◽

2007 ◽

Vol 442 (1-2) ◽

pp. 239-241 ◽

Cited By ~ 8

Author(s):

J. Deniszczyk ◽

W. Burian ◽

P. Maślankiewicz ◽

J. Szade

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Ab Initio Methods

Download Full-text

Ab initio study of the structure of the hydrogen maleate anion

Canadian Journal of Chemistry ◽

10.1139/v93-044 ◽

1993 ◽

Vol 71 (3) ◽

pp. 303-306 ◽

Cited By ~ 11

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.

Download Full-text

Ab initio MO and SD-CI study of (carbon dioxide)bis(phosphine)nickel. Electron correlation effects on geometry, binding energy, and electronic structure

Inorganic Chemistry ◽

10.1021/ic00342a011 ◽

1990 ◽

Vol 29 (17) ◽

pp. 3110-3116 ◽

Cited By ~ 23

Author(s):

Shigeyoshi Sakaki ◽

Nobuaki Koga ◽

Keiji Morokuma

Keyword(s):

Carbon Dioxide ◽

Electronic Structure ◽

Binding Energy ◽

Ab Initio ◽

Electron Correlation ◽

Correlation Effects ◽

Electron Correlation Effects ◽

Ab Initio Mo

Download Full-text

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

Физика твердого тела ◽

10.21883/ftt.2021.10.51412.108 ◽

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.

Download Full-text