TORSIONAL VIBRATION AND INTERNAL ROTATION IN (X-Yn)2 MOLECULES: THE HÜCKEL - MÖBIUS LCVW
The geometrical foundation of the Hückel-Möbius concept is revisited and used to represent approximate torsional wavefunctions of the hindered internal rotation of a coaxial (XYn)2 type molecule, constructing linear combinations of vibrational wavefunctions (LCVW) centered at the periodic potential...
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| Autores principales: | , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2002
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0366-16442002000400003 |
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| Sumario: | The geometrical foundation of the Hückel-Möbius concept is revisited and used to represent approximate torsional wavefunctions of the hindered internal rotation of a coaxial (XYn)2 type molecule, constructing linear combinations of vibrational wavefunctions (LCVW) centered at the periodic potential minima. Making use of the sign variation of the "resonance" interaction integral with different vibrational levels, we construct energy levels that form the cluster of properly alternating non-degenerate and degenerate levels for the high-barrier case. |
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