Valence State Atoms in Molecules. 5. Universal Scaling of the Inner Branch of Fifty RKR Potential Energy Curves. Comparison of the Valence State, Morse, and Rydberg Curves

1999 ◽  
Vol 103 (46) ◽  
pp. 9313-9322 ◽  
Author(s):  
Devon O. Niel Gardner ◽  
László von Szentpály
Keyword(s):  
Potential Energy ◽  
Valence State ◽  
Atoms In Molecules ◽  
Potential Energy Curves ◽  
Universal Scaling

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.

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