Dissociation Energy Computations in Diatomic Molecules. An Example
Journal Article
·
· Journal of Chemical Physics
It is shown with a specific example that accurate dissociation energies in diatomic molecules can be computed without the need of exact wavefunctions but simply by comparing the self-consistent field energy of the diatomic molecules and the data on atomic correlation energy obtained thus far. The LiF molecule was used as an example.
- Research Organization:
- International Business Machines Corp., San Jose, Calif.
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-17-030541
- OSTI ID:
- 4704089
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 11 Vol. 38; ISSN JCPSA6; ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- Country unknown/Code not available
- Language:
- English
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