Parameterization of a potential function for the Ca 2+ -Ne and Ca 2+ -N 2 interactions using high-level ab initio data

2000 ◽  
Vol 98 (19) ◽  
pp. 1565-1573
Author(s):  
T. J. Grey, J. D. Gale, D. Nicholson
Keyword(s):  
Ab Initio ◽  
Potential Function ◽  
High Level

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

scholarly journals Particularly strong C–H⋯π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane

2015 ◽  
Vol 17 (44) ◽  
pp. 29475-29478 ◽  
Author(s):  
Rodrigo A. Cormanich ◽  
Neil S. Keddie ◽  
Roberto Rittner ◽  
David O'Hagan ◽  
Michael Bühl
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Benzene Molecule ◽  
Π Interactions ◽  
High Level

According to high-level ab initio results (SCS-MP2/CBS), the interaction energy between all-cis 1,2,3,4,5,6-hexafluorocyclohexane and a benzene molecule is at least −6 kcal mol−1, remarkably large for C–H⋯π interactions between hydrocarbons.

scholarly journals High-level ab initio quartic force fields and spectroscopic characterization of C2N−

2021 ◽  
Author(s):  
Carlos M. Rocha ◽  
H V J Linnartz
Keyword(s):  
Ab Initio ◽  
Force Fields ◽  
Electron Attachment ◽  
Spectroscopic Characterization ◽  
Carbon Chain ◽  
Molecular Anions ◽  
High Level

While it is now well established that large carbon chain species and radiative electron attachment (REA) are key ingredients triggering interstellar anion chemistry, the role played by smaller molecular anions,...

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