Anharmonic Vibrational Motions In C60: A Potential Energy Surface Derived From Vibrational Self-Consistent Field Calculations

2005 ◽  
Vol 16 (1) ◽  
pp. 1-21 ◽  
Author(s):  
Daniel A. Jelski ◽  
L�szl� S. Nemes ◽  
Allen Broughton
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

On the H− migration in the ion

1984 ◽  
Vol 62 (12) ◽  
pp. 1323-1327 ◽  
Author(s):  
J. Kalcher ◽  
P. Rosmus ◽  
M. Quack
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Symmetry Group ◽  
Electron Pair ◽  
Energy Surface ◽  
Wave Functions ◽  
Molecular Symmetry ◽  
Electronic Wave ◽  
Self Consistent ◽  
Electronic Wave Functions

For the [Formula: see text] ion, the geometries and energies of several minima, and barriers between these, have been calculated from correlated self-consistent electron pair (SCEP) and coupled electron pair (CEPA) electronic wave functions. The spectroscopic and kinetic implications of the potential energy surface are discussed in terms of its molecular symmetry group.

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