ISSN:
1432-2234
Schlagwort(e):
NO
;
van der Waals states
;
Equivalence restrictions
;
High-spin potentials
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Summary Potential energy curves for the weakly bound6Σ+,6Π, and4Σ+ states of NO are presented at various levels of correlation treatment. The binding energies for the van der Waals minima vary from about 30 cm−1 for the6Σ+ state to about 20 cm−1 for the4Σ+ and6Π states. We investigate the importance of constraining the wave function to dissociate to a spherically symmetric O atom where the oxygen 2p orbitals are equivalent. For high levels of correlation treatment, we find that these restrictions have little effect on the potential, while greatly increasing the length of the CI expansion.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01120132
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