Fenske-Hall calculations on polyoxometalate anion
Apstrakt
In this contribution, we used Fenske-Hall molecular orbital method, an approximate self-consistent-field (SCF) ab initio method that contains no-empirical parameters. We demonstrate for polyoxometalate anion, Lindqvist metal oxide cluster, W6O192-, that the non-empirical Fenske-Hall (FH) approach provides qualitative results that are quite similar to the more rigorous treatment given by density functional theory (DFT).
Ključne reči:
polyoxometalate anions / Fenske-Hall method / DFT methodsIzvor:
2006, 607-Izdavač:
- Vsp Bv-C/O Brill Acad Publ, Leiden
Finansiranje / projekti:
- Foundation of the Serbian Ministry of Science, 42037
- National Science Foundation [CHE 9800184, DMR 0216275]
- Welch Foundation [A-0648]
Napomena:
- RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - CONF AU - Zarić, Snežana D. AU - Milčić, Miloš K. AU - Stevic, M. AU - Holclajtner-Antunović, Ivanka AU - Hall, Michael B. PY - 2006 UR - https://cherry.chem.bg.ac.rs/handle/123456789/924 AB - In this contribution, we used Fenske-Hall molecular orbital method, an approximate self-consistent-field (SCF) ab initio method that contains no-empirical parameters. We demonstrate for polyoxometalate anion, Lindqvist metal oxide cluster, W6O192-, that the non-empirical Fenske-Hall (FH) approach provides qualitative results that are quite similar to the more rigorous treatment given by density functional theory (DFT). PB - Vsp Bv-C/O Brill Acad Publ, Leiden T1 - Fenske-Hall calculations on polyoxometalate anion SP - 607 UR - https://hdl.handle.net/21.15107/rcub_cherry_924 ER -
@conference{ author = "Zarić, Snežana D. and Milčić, Miloš K. and Stevic, M. and Holclajtner-Antunović, Ivanka and Hall, Michael B.", year = "2006", abstract = "In this contribution, we used Fenske-Hall molecular orbital method, an approximate self-consistent-field (SCF) ab initio method that contains no-empirical parameters. We demonstrate for polyoxometalate anion, Lindqvist metal oxide cluster, W6O192-, that the non-empirical Fenske-Hall (FH) approach provides qualitative results that are quite similar to the more rigorous treatment given by density functional theory (DFT).", publisher = "Vsp Bv-C/O Brill Acad Publ, Leiden", title = "Fenske-Hall calculations on polyoxometalate anion", pages = "607", url = "https://hdl.handle.net/21.15107/rcub_cherry_924" }
Zarić, S. D., Milčić, M. K., Stevic, M., Holclajtner-Antunović, I.,& Hall, M. B.. (2006). Fenske-Hall calculations on polyoxometalate anion. Vsp Bv-C/O Brill Acad Publ, Leiden., 607. https://hdl.handle.net/21.15107/rcub_cherry_924
Zarić SD, Milčić MK, Stevic M, Holclajtner-Antunović I, Hall MB. Fenske-Hall calculations on polyoxometalate anion. 2006;:607. https://hdl.handle.net/21.15107/rcub_cherry_924 .
Zarić, Snežana D., Milčić, Miloš K., Stevic, M., Holclajtner-Antunović, Ivanka, Hall, Michael B., "Fenske-Hall calculations on polyoxometalate anion" (2006):607, https://hdl.handle.net/21.15107/rcub_cherry_924 .