Ab Initio Calculations on PO2and Anharmonic Franck−Condon Simulations of Its Single-Vibrational-Level Emission Spectra

2002 ◽  
Vol 106 (43) ◽  
pp. 10130-10138 ◽  
Author(s):  
Edmond P. F. Lee ◽  
Daniel K. W. Mok ◽  
John M. Dyke ◽  
Foo-Tim Chau
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Level ◽  
Emission Spectra ◽  
Franck Condon

Ab initio calculations on low-lying electronic states of SnCl2−and Franck–Condon simulation of its photodetachment spectrum

2008 ◽  
Vol 10 (6) ◽  
pp. 834-843 ◽  
Author(s):  
Edmond P. F. Lee ◽  
John M. Dyke ◽  
Daniel K. W. Mok ◽  
Wan-ki Chow ◽  
Foo-tim Chau
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic States ◽  
Franck Condon ◽  
Photodetachment Spectrum

π-π∗ vibronic spectrum of ethylene from ab initio calculations of the Franck-Condon factors

1996 ◽  
Vol 258 (1-2) ◽  
pp. 53-62 ◽  
Author(s):  
Alexander M. Mebel ◽  
Yit-Tsong Chen ◽  
Sheng-Hsien Lin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibronic Spectrum ◽  
Condon Factors ◽  
Franck Condon

Ab initio calculations and Franck–Condon analysis of photoelectron spectroscopy of CH3OO− and CD3OO−

2009 ◽  
Vol 897 (1-3) ◽  
pp. 17-21 ◽  
Author(s):  
Renzhong Li ◽  
Chengfeng Liu ◽  
Chunchun Wang ◽  
Lixin Ning ◽  
Jun Liang ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Franck Condon

Ab Initio Calculations and Franck-Condon Simulation of the Absorption Spectra of GeCl2 Including Anharmonicity

ChemPhysChem ◽  
2005 ◽  
Vol 6 (4) ◽  
pp. 719-731 ◽  
Author(s):  
Daniel K. W. Mok ◽  
Foo-tim Chau ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Franck Condon

scholarly journals Detection of Heavy Metals in Water Using Graphene Oxide Quantum Dots: An Experimental and Theoretical Study

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5519
Author(s):  
Lorenzo Gontrani ◽  
Olivia Pulci ◽  
Marilena Carbone ◽  
Roberto Pizzoferrato ◽  
Paolo Prosposito
Keyword(s):  
Heavy Metals ◽  
Quantum Dots ◽  
Graphene Oxide ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Study ◽  
Graphene Quantum Dots ◽  
Emission Spectra ◽  
Optical Response ◽  
Graphene Oxide Quantum Dots

In this work, we investigate by ab initio calculations and optical experiments the sensitivity of graphene quantum dots in their use as devices to measure the presence, and concentration, of heavy metals in water. We demonstrate that the quenching or enhancement in the optical response (absorption, emission) depends on the metallic ion considered. In particular, two cases of opposite behaviour are considered in detail: Cd2+, where we observe an increase in the emission optical response for increasing concentration, and Pb2+ whose emission spectra, vice versa, are quenched along the concentration rise. The experimental trends reported comply nicely with the different hydration patterns suggested by the models that are also capable of reproducing the minor quenching/enhancing effects observed in other ions. We envisage that quantum dots of graphene may be routinely used as cheap detectors to measure the degree of poisoning ions in water.

The Singlet-Triplet Separation in CF2: State-of-the-Art Ab Initio Calculations and Franck-Condon Simulations Including Anharmonicity

ChemPhysChem ◽  
2005 ◽  
Vol 6 (10) ◽  
pp. 2037-2045 ◽  
Author(s):  
Foo-tim Chau ◽  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Franck Condon
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