Path integral's formulation of the molecular solvent effects
With the formalism of the path-integral into molecular-orbital theory, we introduce the quaturn fluctuation into the molecular ground state. As a consequence, a non-linear formulation of the molecular orbitals is obtained. Then, we connect the non-linear term of the effective Hamiltonian with the so...
Guardado en:
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
1994
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/139600 |
| Aporte de: |
| Sumario: | With the formalism of the path-integral into molecular-orbital theory, we introduce the quaturn fluctuation into the molecular ground state. As a consequence, a non-linear formulation of the molecular orbitals is obtained. Then, we connect the non-linear term of the effective Hamiltonian with the solvent effects of the environment surrounding the molecular system, and explain this mechanism. |
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