Density functional treatment of water-carbon dioxide van der Waals complex
Abstract
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.
- Authors:
-
- Universita della Calabria, Arcavacata di Rende (Italy)
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 457714
- Resource Type:
- Journal Article
- Journal Name:
- International Journal of Quantum Chemistry
- Additional Journal Information:
- Journal Volume: 52; Journal Issue: 4; Other Information: PBD: 1994
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 40 CHEMISTRY; WATER; ELECTRONIC STRUCTURE; CARBON DIOXIDE; VAN DER WAALS FORCES
Citation Formats
Abashkin, Y, Mele, F, Russo, N, and Toscano, M. Density functional treatment of water-carbon dioxide van der Waals complex. United States: N. p., 1994.
Web. doi:10.1002/qua.560520426.
Abashkin, Y, Mele, F, Russo, N, & Toscano, M. Density functional treatment of water-carbon dioxide van der Waals complex. United States. https://doi.org/10.1002/qua.560520426
Abashkin, Y, Mele, F, Russo, N, and Toscano, M. 1994.
"Density functional treatment of water-carbon dioxide van der Waals complex". United States. https://doi.org/10.1002/qua.560520426.
@article{osti_457714,
title = {Density functional treatment of water-carbon dioxide van der Waals complex},
author = {Abashkin, Y and Mele, F and Russo, N and Toscano, M},
abstractNote = {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.},
doi = {10.1002/qua.560520426},
url = {https://www.osti.gov/biblio/457714},
journal = {International Journal of Quantum Chemistry},
number = 4,
volume = 52,
place = {United States},
year = {Sat Dec 31 00:00:00 EST 1994},
month = {Sat Dec 31 00:00:00 EST 1994}
}
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