Valence-State Atoms in Molecules. 6. Universal Ionic−Covalent Potential Energy Curves

2001 ◽  
Vol 105 (41) ◽  
pp. 9467-9477 ◽  
Author(s):  
László von Szentpály ◽  
Devon O. Niel Gardner
Keyword(s):  
Potential Energy ◽  
Valence State ◽  
Atoms In Molecules ◽  
Potential Energy Curves

Ab initio study of valence-state potential energy curves of nitrogen

1982 ◽  
Vol 86 (8) ◽  
pp. 1305-1314 ◽  
Author(s):  
W. C. Ermler ◽  
A. D. McLean ◽  
R. S. Mulliken
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Valence State ◽  
Potential Energy Curves ◽  
Ab Initio Study ◽  
State Potential

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.

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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