We determined the potential energy surface (pes) of the He-H2O complex by means of Coupled-Cluster, Møller-Plesset, and Valence Bond calculations. The main features of the different pes are discussed and compared to previous literature results. We determined the rotovibrational structure of the complex under the assumption that the water molecule rotates freely. Whatever the computational scheme, the complex is predicted to have a single bound vibrational state and three rotational excitations.
An ab Initio Investigation of the He-H2O Complex
Cargnoni F;
2003
Abstract
We determined the potential energy surface (pes) of the He-H2O complex by means of Coupled-Cluster, Møller-Plesset, and Valence Bond calculations. The main features of the different pes are discussed and compared to previous literature results. We determined the rotovibrational structure of the complex under the assumption that the water molecule rotates freely. Whatever the computational scheme, the complex is predicted to have a single bound vibrational state and three rotational excitations.File in questo prodotto:
| File | Dimensione | Formato | |
|---|---|---|---|
|
prod_47480-doc_72305.pdf
solo utenti autorizzati
Descrizione: An ab Initio Investigation of the He-H2O Complex
Dimensione
208.2 kB
Formato
Adobe PDF
|
208.2 kB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
