Heats of Formation of Xenon Fluorides and the Fluxionality of XeF6from High Level Electronic Structure Calculations

2005 ◽  
Vol 127 (24) ◽  
pp. 8627-8634 ◽  
Author(s):  
David A. Dixon ◽  
Wibe A. de Jong ◽  
Kirk A. Peterson ◽  
Karl O. Christe ◽  
Gary J. Schrobilgen
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
High Level ◽  
Structure Calculations

Heats of Formation of Krypton Fluorides and Stability Predictions for KrF4and KrF6from High Level Electronic Structure Calculations

2007 ◽  
Vol 46 (23) ◽  
pp. 10016-10021 ◽  
Author(s):  
David A. Dixon ◽  
Tsang-Hsiu Wang ◽  
Daniel J. Grant ◽  
Kirk A. Peterson ◽  
Karl O. Christe ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
High Level ◽  
Structure Calculations

ChemInform Abstract: Heats of Formation of Krypton Fluorides and Stability Predictions for KrF4and KrF6from High Level Electronic Structure Calculations.

ChemInform ◽  
2008 ◽  
Vol 39 (7) ◽  
Author(s):  
David A. Dixon ◽  
Tsang-Hsiu Wang ◽  
Daniel J. Grant ◽  
Kirk A. Peterson ◽  
Karl O. Christe ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Heats Of Formation ◽  
High Level ◽  
Structure Calculations

Refined energetic ordering for sulphate–water (n = 3–6) clusters using high-level electronic structure calculations

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2513-2521 ◽  
Author(s):  
Daniel S. Lambrecht ◽  
Laura McCaslin ◽  
Sotiris S. Xantheas ◽  
Evgeny Epifanovsky ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations ◽  
Sulphate Water

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

2013 ◽  
Vol 34 (26) ◽  
pp. 2293-2309 ◽  
Author(s):  
Evgeny Epifanovsky ◽  
Michael Wormit ◽  
Tomasz Kuś ◽  
Arie Landau ◽  
Dmitry Zuev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Performance ◽  
Electronic Structure Calculations ◽  
High Level ◽  
Structure Calculations

scholarly journals Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P)

2018 ◽  
Author(s):  
Pavel Pokhilko ◽  
Robin Shannon ◽  
David Glowacki ◽  
Hai Wang ◽  
Anna I. Krylov
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Branching Ratios ◽  
Minor Effect ◽  
Spin Orbit ◽  
Minimal Energy ◽  
Unsaturated Hydrocarbons ◽  
Methyl Substitution ◽  
High Level ◽  
Structure Calculations

Electronic structure of four prototypical Cvetanovic diradicals, species derived by addition of O(3P) to unsaturated compounds, is investigated by high-level electronic structure calculations and kinetics modeling. The main focus of this study is on the electronic factors controlling the rate of inter-system crossing (ISC), minimal energy crossing points (MECPs) and spin-orbit couplings (SOCs). The calculations illuminate significant differences in the electronic structure of ethylene- and acetylene-derived compounds and a relatively minor effect due to methylation. The computed MECPs heights and SOCs reveal different mechanisms of ISC in ethylene- and acetylene-derived species, thus explaining variations in the observed branching ratios between singlet and triplet products and a puzzling effect of the methyl substitution. In the ethylene- and propylene-derived species, the MECP is very low and the rate is controlled by the SOC variations, whereas in the acetylene- and propyne-derived species the MECP is high and the changes in the ISC rate due to methyl substitutions are driven by the variations in MECP heights.

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