Response Function Basis Sets:  Application to Density Functional Calculations

1996 ◽  
Vol 100 (15) ◽  
pp. 6231-6235 ◽  
Author(s):  
Gerald Lippert ◽  
Jürg Hutter ◽  
Pietro Ballone ◽  
Michele Parrinello
Keyword(s):  
Response Function ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Basis Sets

Density functional calculations of Ge(105): Local basis sets andO(N)methods

2007 ◽  
Vol 76 (11) ◽  
Author(s):  
T. Miyazaki ◽  
D. R. Bowler ◽  
R. Choudhury ◽  
M. J. Gillan
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Basis Sets ◽  
Local Basis ◽  
Local Basis Sets

Wechselwirkungen in Molekülkristallen, 127 [1] Die unterschiedlichen Strukturen des im Kristall verdrillten 1,4-Bis(tricyanvinyl)- benzols sowie des eingeebneten 1-Tricyanvinylbenzols, Dichtefunktional- Berechnungen und cyclovoltammetrisch sowie ESR/ENDOR-spektroskopisch charakterisiertes Reduktionsverhalten / Interactions in Molecular Crystals, 127 [1]The Different Structures in the Crystal of Twisted 1,4-Bis(tricyanovinyl)benzene as well as of Planar 1-Tricyanovinyl-benzene, Density Functional Calculations and Reduction Behaviour Studied by Cyclovoltammetry and ESR/ENDOR Spectroscopy

1997 ◽  
Vol 52 (9) ◽  
pp. 1125-1138 ◽  
Author(s):  
Hans Bock ◽  
Wolfgang Seitz ◽  
Norbert Nagel ◽  
Rüdiger Baur ◽  
Jan W. Bats ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Basis Sets ◽  
General Interest ◽  
Molecular Anion ◽  
Substituent Group ◽  
Endor Spectroscopy ◽  
Disubstituted Benzene ◽  
Disubstituted Derivative ◽  
Reduction Behaviour

The attempted crystal growth of 1,4-bis(tricyanovinyl)benzene dianion salts, although without success so far, has provided information of general interest. The crystal structures of the related mono and 1,4-bis(tricyanovinyl)benzene derivatives differ considerably in their substituent group twisting angles: The two tricyanovinylbenzenes in split-positions exhibit dihedral angles of only 6° or 11°, whereas the two C2(CN)3 groups of the disubstituted benzene are conrotationally twisted by 48° out of the benzene plane. Density functional calculations with 6 - 311++G** basis sets, however, predict identical values of 32° for both compounds and, therefore, their crystal arrangements are discussed in detail for packingenforced additional interactions. Cyclovoltammetric and ESR/ENDOR-measurements provide information on the redox behaviour, a prerequisite for attempts to crystallize molecular anion salts: The 1,4-disubstituted derivative with a cyclovoltammetrically determined halfwave reduction potential of +.14 V in aprotic THF solution proves to be one of the strongest polycyano-substituted π-acceptors and its radical anion can be selectively generated by T1 metal reduction as confirmed by its ESR/ENDOR spectra.

What Silicon Nanocluster is Most Likely Formed in Etching Experiments? Theoretical DFT Study

2008 ◽  
Vol 8 (7) ◽  
pp. 3478-3482
Author(s):  
Nurbosyn U. Zhanpeisov ◽  
Hiroshi Fukumura
Keyword(s):  
Absorption Spectra ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Electrochemical Etching ◽  
Time Dependent ◽  
Cluster Models ◽  
Dft Study ◽  
Basis Sets ◽  
Self Healing ◽  
Tddft Calculations

Density functional calculations at the B3LYP/6-31G* level were performed for Si nanoclusters of ca.1 nm in size. The structural, energetic, electronic as well as the estimated absorption spectra by the time-dependent DFT (TDDFT) calculations using varied functionals and basis sets for the representative cluster models are all in favor of the formation of most probable Si35H36 nanocluster in recent electrochemical etching experiments. The nanostructure has a complete H-termination at the borderline regions and lacks from the presence of any defects like surface Si—Si dimer units formed via self-healing of dangling Si—Si bonds or from any relatively short H…H contacts.

Density functional calculations, using Slater basis sets, with exact exchange

2003 ◽  
Vol 119 (13) ◽  
pp. 6475-6481 ◽  
Author(s):  
Mark A. Watson ◽  
Nicholas C. Handy ◽  
Aron J. Cohen
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Basis Sets ◽  
Exact Exchange ◽  
Slater Basis

scholarly journals Predicted Reversal in N-Methylazepine/N-Methyl-7-azanorcaradiene Equilibrium upon Formation of Their N-Oxides

Molecules ◽  
2020 ◽  
Vol 25 (20) ◽  
pp. 4767
Author(s):  
René Fournier ◽  
Alexa R. Green ◽  
Arthur Greenberg ◽  
Edward Lee-Ruff ◽  
Joel F. Liebman ◽  
...  
Keyword(s):  
Free Energy ◽  
Chemical Shift ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Basis Sets ◽  
Nucleus Independent Chemical Shift

Density functional calculations and up to five different basis sets have been applied to the exploration of the structural, enthalpy and free energy changes upon conversion of the azepine to the corresponding N-oxide. Although it is well known that azepines are typically much more stable than their 7-azanorcaradiene valence isomers, the stabilities are reversed for the corresponding N-oxides. Structural, thermochemical as well as nucleus-independent chemical shift (NICS) criteria are employed to probe the potential aromaticity, antiaromaticity and nonaromaticity of N-methylazepine, its 7-azanorcaradiene valence isomer. For the sake of comparison, analogous studies are performed on N-methylpyrrole and its N-oxide.

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