Ground-State Enthalpies:  Evaluation of Electronic Structure Approaches with Emphasis on the Density Functional Method

2006 ◽  
Vol 110 (50) ◽  
pp. 13632-13639 ◽  
Author(s):  
B. Delley
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method

Spin-density functional method and the ground state of solids. IV

1979 ◽  
Vol 22 (6) ◽  
pp. 600-605
Author(s):  
S. A. Beznosyuk ◽  
Yu. A. Khon ◽  
V. M. Kuznetsov ◽  
V. P. Fadin
Keyword(s):  
Spin Density ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method

Investigation of the electronic structure of the BiSBr and BiSeBr clusters by density functional method

2008 ◽  
Vol 162 (1) ◽  
pp. 13-18 ◽  
Author(s):  
A. Audzijonis ◽  
G. Gaigalas ◽  
L. Žigas ◽  
A. Pauliukas ◽  
R. Žaltauskas ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method

scholarly journals GEOMETRIC AND ELECTRONIC STRUCTURE OF HEAVY HIGHLY VISCOUS OIL COMPONENTS

2019 ◽  
Vol 62 (9) ◽  
pp. 40-45
Author(s):  
Olga Yu. Poletaeva ◽  
Alexandr Yu. Leontev ◽  
Galina Yu. Kolchina ◽  
Elbay R. Babayev ◽  
Eldar M. Movsumzade ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Method ◽  
Hydrocarbon Composition ◽  
Functional Method ◽  
Hydroxyl Group ◽  
Heavy Oils ◽  
Recovery Method ◽  
Extraction Field ◽  
Reactivity Indexes

Physical-chemical and structural-rheological properties of the oil disperse system are determined by the structure, size and composition of the complex structures resulting from the association of paraffins and tarry asphaltene components. Therefore, data about hydrocarbon composition, especially the structure of paraffins, tars and asphaltenes, required to choose recovery method in the extraction, field treatment, transportation and processing of heavy oils. In article parameters of the geometric and electronic structure of the tars and asphaltenes model molecules to determine reactivity indexes and, consequently, the possibility of a new oil dispersed system formation were calculated. Based on the density functional method B3LYP/6-311+G(d,p), quantum chemical calculations of the electronic structure and geometry of model tar molecules are given in the work. It was found that the number of benzene rings does not have a significant impact on the geometric and electronic structure of hydrocarbon fragments. The heteroatoms N, S and -OH functional group have a significant influence on the characteristics of model molecules. The nitrogen atom significantly increases the molecule dipole moment, compared to the sulfur and hydroxyl group, and the greatest change in geometric and electronic structure is observed in the presence of a sulfur atom. To choose recovery method in the heavy hydrocarbon crude treatment, the elemental composition is quite important, since it is heteroatoms in multi-core systems with condensed nuclei that affect the reactivity indices and provides generation of a free radical form and creation of a new oil dispersion system.

ELECTRONIC PROPERTIES AND MAGNETISM OF Rh AND Pd CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 323-328 ◽  
Author(s):  
JINLONG YANG ◽  
F. TOIGO ◽  
KELIN WANG
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
Magnetic Moment ◽  
Density Functional ◽  
Recent Experiment ◽  
Density Functional Method ◽  
Functional Method ◽  
Density Of State ◽  
Pd Clusters ◽  
Good Agreement

The electronic structure and magnetism of Rh43, Rh55, Pd43, and Pd55 clusters with possible icosahedral and octahedral geometries are studied using the discrete-variational local-spin-density functional method. All clusters are shown to have magnetic ground states. An anomalous symmetry dependence of the Rh cluster magnetism is found: the total magnetic moment of the icosahedral Rh clusters is smaller than that of the octahedral Rh clusters. The calculated moments of the Rh and Pd clusters are in good agreement with a recent experiment. The density-of-state profiles of octahedral Rh55 and Pd55 show the features characteristic of the bulks.

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