Mass spectrometric characterization ofβ-caryophyllene ozonolysis products in the aerosol studied using an electrospray triple quadrupole and time-of-flight analyzer hybrid system and density functional theory

2008 ◽  
Vol 22 (2) ◽  
pp. 165-186 ◽  
Author(s):  
Basem Kanawati ◽  
Frank Herrmann ◽  
Seweryn Joniec ◽  
Richard Winterhalter ◽  
Geert K. Moortgat
Keyword(s):  
Density Functional Theory ◽  
Hybrid System ◽  
Density Functional ◽  
Time Of Flight ◽  
Mass Spectrometric ◽  
Triple Quadrupole ◽  
Functional Theory

Mechanistical investigation on the self-enhanced photocatalytic activity of CuO/Cu2O hybrid nanostructures by density functional theory calculations

2016 ◽  
Vol 18 (40) ◽  
pp. 27967-27975 ◽  
Author(s):  
Feiyu Diao ◽  
FengHui Tian ◽  
Wenshuang Liang ◽  
Honglei Feng ◽  
Yiqian Wang
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Hybrid System ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Nanostructures ◽  
The Self ◽  
Functional Theory ◽  
Photocatalytic Mechanism

The photocatalytic mechanism of a Cu2O/CuO hybrid system is investigated by density functional theory calculations.

scholarly journals Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+

Inorganics ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 52
Author(s):  
He ◽  
Zhang ◽  
McGrady
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Mass Spectrometric ◽  
Bond Orders ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Density Functional Theory and Complete Active Space Self-Consistent Field (CASSCF) methodologies are used to explore the electronic structure of the cationic V–N clusters, [V4N4]+ and [V6N6]+, that have been identified in recent mass spectrometric experiments. Our calculations indicate that both clusters are based on cubane-like fragments of the rock-salt lattice. In the smaller [V4N4]+ cluster, the V–V bonding is delocalized over the tetrahedron, with net bond orders of 1/3 per V–V bond. In [V6N6]+, in contrast, the V–V bonding is strongly localized in the central V2N2 unit, which has a short V=V double bond. CASSCF calculations reveal that both localized and delocalized V–V bonds are highly multi-configurational.

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