New Scaled Atoms‐in‐Molecules Theory for Predicting Diatomic Potential‐Energy Curves III. Refined Applications to the X 1Σg+ and E 1Σg+ States of H2

1969 ◽  
Vol 50 (9) ◽  
pp. 3942-3946 ◽  
Author(s):  
Frank O. Ellison ◽  
Jane A. Slezak
Keyword(s):  
Potential Energy ◽  
Atoms In Molecules ◽  
Potential Energy Curves ◽  
Atoms In Molecules Theory

Case studies of some atoms-in-molecules formulations

1983 ◽  
Vol 48 (7) ◽  
pp. 1799-1809 ◽  
Author(s):  
Rudolf Polák ◽  
Jan Vojtík
Keyword(s):  
Potential Energy ◽  
Case Studies ◽  
Atoms In Molecules ◽  
Potential Energy Curves ◽  
Accurate Data ◽  
The Individual

Four versions (Hermitian, non-Hermitian, Schmidt- and symmetrically orthogonalized) of the atoms-in-molecules method are applied to calculate potential energy curves of the H2, HeH and HF species. By comparing the results of various approaches among themselves and to external accurate data, conclusions are drawn concerning the reliability of the individual solutions.

The theory of atoms in molecules as a tool to investigate the reactivity of tetraphosphacubane

1996 ◽  
Vol 74 (6) ◽  
pp. 901-909 ◽  
Author(s):  
O. Mó ◽  
M. Yáñez
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Atoms In Molecules ◽  
Charge Redistribution ◽  
Active Centers ◽  
Electronic Density ◽  
Electron Charge Density ◽  
Protonated Species ◽  
Atoms In Molecules Theory

Bader's theory of atoms in molecules is used to rationalize the gas-phase reactivity of tetraphosphacubane vs, H+, Li+, Na+, and Be2+. For this purpose we have used MP2 densities obtained at the 6-31G(d,p) level. The characteristics of the C—P bonds of tetraphosphacubane are discussed. The Laplacian of its electron charge density shows that both phosphorus and carbon atoms are active centers for electrophilic substitutions. This is consistent with the fact that both phosphorus and carbon protonated species are minima of the potential energy surface. The strong charge redistribution associated with carbon protonation explains the enhanced stability of the carbon protonated species with respect to the phosphorus protonated one. The Laplacian field also shows the existence of a cavity inside the cage surrounded by high electronic density that can stabilize a cation of the appropriate size. Our results confirm that Li+ and Be2+ fulfil this requirement and the corresponding complexes, where the cation is located inside the cage, are minima of the corresponding potential energy surface. Na+ is far too large and a similar structure is a saddle point of the potential energy surface. Key words: atoms-in-molecules theory, tetraphosphacubane, reactivity, cationization.

Potential energy curves of low-lying states of HNO

1979 ◽  
Vol 66 (3) ◽  
pp. 523-526 ◽  
Author(s):  
Okio Nomura ◽  
Suehiro Iwata
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves
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