A comparison of stable carbonyls formed in the gas-phase reaction between group 10 atomic anions and methanol or methoxy radicals: Anion photoelectron spectroscopy and density functional theory calculations on HNiCO−, PdCO−, and PtCO−

2003 ◽  
Vol 119 (20) ◽  
pp. 10591-10599 ◽  
Author(s):  
Bappaditya Chatterjee ◽  
F. Ahu Akin ◽  
Caroline Chick Jarrold ◽  
Krishnan Raghavachari
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Phase Reaction ◽  
Functional Theory ◽  
Gas Phase Reaction ◽  
Anion Photoelectron Spectroscopy ◽  
Atomic Anions

On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5624-5631 ◽  
Author(s):  
Gang Feng ◽  
Gao-Lei Hou ◽  
Hong-Guang Xu ◽  
Zhen Zeng ◽  
Wei-Jun Zheng
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lithium Sulfate ◽  
Functional Theory ◽  
Anion Photoelectron Spectroscopy ◽  
Insight Into

Microscopic insight into the dissolution of Li2SO4in water was gained using photoelectron spectroscopy combined with DFT calculations.

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies

2007 ◽  
Vol 365 (1855) ◽  
pp. 1435-1452 ◽  
Author(s):  
Demetrio A da Silva Filho ◽  
Veaceslav Coropceanu ◽  
Denis Fichou ◽  
Nadine E Gruhn ◽  
Tonja G Bill ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Backbone Flexibility ◽  
Relaxation Energy ◽  
Functional Theory ◽  
The Impact

Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

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