The Atom-Atom Potential Method as an Aid in Determining Possible Pathways of Polymorphic Transformations in the Solid State

1988 ◽  
Vol 156 (1) ◽  
pp. 185-191 ◽  
Author(s):  
F. Bayard ◽  
C. Decoret ◽  
J. Royer
Keyword(s):  
Solid State ◽  
Potential Method ◽  
Polymorphic Transformations ◽  
Atom Potential

The Atom-Atom Potential Method

1987 ◽  
Author(s):  
Alexander J. Pertsin ◽  
Alexander I. Kitaigorodsky
Keyword(s):  
Potential Method ◽  
Atom Potential

scholarly journals Intermolecular interactions of layers octa-phenyl-2,3-naphthalocyaninato zinc

2021 ◽  
Vol 2056 (1) ◽  
pp. 012014
Author(s):  
D N Chausov ◽  
S Suleymanova ◽  
A V Kazak ◽  
A V Savin ◽  
I A Vasilyeva ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interactions ◽  
Potential Method ◽  
Columnar Structure ◽  
Atom Potential

Abstract The orientation of octa-phenyl-2,3-naphthalocyaninato zinc molecules is modeled by the atom-atom potential method. The dependence of the interaction energy of octa-phenyl-2,3-naphthalocyaninato zinc molecules on the angles characterizing their orientation relative to each other is established. It is shown that the obtained values of the interaction energy allow us to qualitatively explain the formation of molecules in a columnar structure.

Solid-State Transformations in Metal Iodides

2008 ◽  
Vol 138 ◽  
pp. 29-42
Author(s):  
Steve C. Hansen ◽  
D. Kobertz
Keyword(s):  
Solid State ◽  
Phase Diagrams ◽  
Metastable Phases ◽  
Molecular Solids ◽  
Polymorphic Transformations ◽  
Metal Iodides

Numerous solid-state transformations occur in metal iodides. These transformations can be classified into three categories: polymorphic transformations, polytypic transitions and molecular solids. Many of the modifications of metal iodides involve metastable phases transforming into stable phases. Revisions to the In-I and Th-I phase diagrams are made based on data found in the literature.

1994 Polanyi Award Lecture Concept of active electrons in chemistry

1995 ◽  
Vol 73 (5) ◽  
pp. 619-628 ◽  
Author(s):  
Sigeru Huzinaga
Keyword(s):  
Solid State ◽  
Relativistic Effects ◽  
Potential Method ◽  
Model Potential ◽  
Computational Method ◽  
Computational Accuracy ◽  
The Core ◽  
Way Of Thinking

The notion of division between active and dormant electrons has been well received and widely used in the chemists' way of thinking. The core–valence separation in atoms is the best-known example. This paper describes a theoretical and computational method called the model potential method, which deals only with active electrons in molecular and solid state calculations. The method is capable of reaching computational accuracy of testing the validity of the separation of active and dormant electrons in individual cases. Keywords: separability of electrons, model potential method, valence orbitals, relativistic effects.

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