Density functional treatment of water-carbon dioxide van der Waals complex
Journal Article
·
· International Journal of Quantum Chemistry
- Universita della Calabria, Arcavacata di Rende (Italy)
LCGTO-LSD and LCGTO-NLSD methods have been tested for the study of water-carbon dioxide weakly bound binary complex. Different local and nonlocal exchange-correlation energy functionals and many grid radial points have been used. Results show that both nonlocal corrections and a large number of radial points in the grid are mandatory for well reproducing then experimental data. 19 refs., 1 fig., 2 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 457714
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 52, Issue 4; Other Information: PBD: 1994
- Country of Publication:
- United States
- Language:
- English
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