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Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Performance with Wave Function Based Methods
Citation
Graham, DC and Beran, GJO and Head-Gordon, M and Christian, G and Stranger, R and Yates, BF, Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Performance with Wave Function Based Methods, Journal of Physical Chemistry A, 109, (30) pp. 6762-6772. ISSN 1089-5639 (2005) [Refereed Article]
Abstract
Obtaining an accurate theoretical model for the activation of dinitrogen by three-coordinate molybdenum amide complexes (e.g. Mo(NH 2) 3) is difficult due to the interaction of various high- and low-spin open-shell complexes along the reaction coordinate which must be treated with comparable levels of accuracy in order to obtain reasonable potential energy surfaces. Density functional theory with present-day functionals is a popular choice in this situation; however, the dinitrogen activation reaction energetics vary substantially with the choice of functional. An assessment of the reaction using specialized wave function based methods indicates that although current density functionals in general agree qualitatively on the mechanistic details of the reaction, a variety of high-level electron correlation methods (including CCSD(T), OD(T), CCSD(2), KS-CCSD(T), and spin-flip CCSD) provide a consistent but slightly different representation of the system. © 2005 American Chemical Society.
Item Details
Item Type: | Refereed Article |
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Research Division: | Chemical Sciences |
Research Group: | Theoretical and computational chemistry |
Research Field: | Theoretical and computational chemistry not elsewhere classified |
Objective Division: | Expanding Knowledge |
Objective Group: | Expanding knowledge |
Objective Field: | Expanding knowledge in the chemical sciences |
UTAS Author: | Graham, DC (Dr David Graham) |
UTAS Author: | Yates, BF (Professor Brian Yates) |
ID Code: | 36395 |
Year Published: | 2005 |
Web of Science® Times Cited: | 36 |
Deposited By: | Chemistry |
Deposited On: | 2005-08-01 |
Last Modified: | 2006-04-04 |
Downloads: | 0 |
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