An ab initio and experimental study of vibrational effects in low energy O++C2H2 charge-transfer collisions

2001 ◽  
Vol 115 (7) ◽  
pp. 3184-3194 ◽  
Author(s):  
Kaori Fukuzawa ◽  
Toshio Matsushita ◽  
Keiji Morokuma ◽  
Dale J. Levandier ◽  
Yu-hui Chiu ◽  
...  
Keyword(s):  
Experimental Study ◽  
Charge Transfer ◽  
Ab Initio ◽  
Low Energy

Ab initio study of charge transfer in low-energy collisions ofSi4+with helium

1997 ◽  
Vol 55 (2) ◽  
pp. 1064-1068 ◽  
Author(s):  
P. C. Stancil ◽  
B. Zygelman ◽  
N. J. Clarke ◽  
D. L. Cooper
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Study

scholarly journals Magnetic circular dichroism of UCl6− in the ligand-to-metal charge-transfer spectral region

2017 ◽  
Vol 19 (26) ◽  
pp. 17300-17313 ◽  
Author(s):  
Frédéric Gendron ◽  
Valerie E. Fleischauer ◽  
Thomas J. Duignan ◽  
Brian L. Scott ◽  
Matthias W. Löble ◽  
...  
Keyword(s):  
Experimental Study ◽  
Circular Dichroism ◽  
Charge Transfer ◽  
Ab Initio ◽  
Spectral Region ◽  
Magnetic Circular Dichroism ◽  
Metal Charge ◽  
Circular Dichroïsm ◽  
Metal Charge Transfer ◽  
Complex Ion

We present a combined ab initio theoretical and experimental study of the magnetic circular dichroism (MCD) spectrum of the octahedral UCl6− complex ion in the UV-Vis spectral region.

Proton and electron transfers in O•H•O and C•H•O hydrogen-bridged ions: their role in the dissociation chemistry of ionized acetol, CH3C(=O)CH2OH•+

1996 ◽  
Vol 74 (6) ◽  
pp. 1078-1087 ◽  
Author(s):  
Paul J.A. Ruttink ◽  
Peter C. Burgers ◽  
Johan K. Terlouw
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Hydrogen Transfer ◽  
Valence Bond ◽  
Radical Cations ◽  
Low Energy ◽  
Ion Molecule Reactions ◽  
Proton Transfers ◽  
Dissociation Chemistry ◽  
A Charge

Low-energy acetol ions CH3C(=O)CH2OH•+, 1, dissociate to CH3C(H)OH+ and HC=O• by a double hydrogen transfer (DHT), a common reaction among oxygen-containing radical cations. Recent experimental work has shown that the isotopologue CH3C(=O)CH2OD•+ specifically loses HC=O• to produce CH3C(D)OH+. This finding refutes an earlier postulated attractive mechanism based on the behaviour of 1 in ion-molecule reactions. Using ab initio MO calculations (at the CEPA//RHF/DZP level of theory complemented with valence bond (VB) methods), a low-energy pathway was traced that may explain all of the available experimental observations. It is shown that the unimolecular chemistry of 1 can be understood in terms of two proton transfers, taking place in intermediate O•H•O and C•H•O bonded hydrogen-bridged radical cations. The two protons originate from the same moiety and a charge transfer complex is therefore implicated and shown to be involved. These concepts of proton and charge transfer may well be more generally applicable and they do correctly predict the unimolecular chemistry of ionized acetoin, CH3C(=O)CH(CH3)OH•+ and related α-ketols. Key words: ab initio calculations, hydrogen-bridged ions.

Experimental study of the low energy laser

1987 ◽  
Vol 7 (3) ◽  
pp. 95-96
Author(s):  
Hiroaki Shintani ◽  
Tsutomu Ochiai ◽  
Tetsuo Nagai ◽  
Tanekuni Nomoto
Keyword(s):  
Experimental Study ◽  
Low Energy ◽  
Energy Laser ◽  
Low Energy Laser

scholarly journals Colloidal CdSe nanocrystals are inherently defective

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Tamar Goldzak ◽  
Alexandra R. McIsaac ◽  
Troy Van Voorhis
Keyword(s):  
Charge Transfer ◽  
Energy Spectrum ◽  
Surface Structure ◽  
Short Range ◽  
Surface Defects ◽  
Low Energy ◽  
Lewis Base ◽  
Cdse Nanocrystals ◽  
Photoinduced Charge Transfer ◽  
Photoinduced Charge

AbstractColloidal CdSe nanocrystals (NCs) have shown promise in applications ranging from LED displays to medical imaging. Their unique photophysics depend sensitively on the presence or absence of surface defects. Using simulations, we show that CdSe NCs are inherently defective; even for stoichiometric NCs with perfect ligand passivation and no vacancies or defects, we still observe that the low energy spectrum is dominated by dark, surface-associated excitations, which are more numerous in larger NCs. Surface structure analysis shows that the majority of these states involve holes that are localized on two-coordinate Se atoms. As chalcogenide atoms are not passivated by any Lewis base ligand, varying the ligand should not dramatically change the number of dark states, which we confirm by simulating three passivation schemes. Our results have significant implications for understanding CdSe NC photophysics, and suggest that photochemistry and short-range photoinduced charge transfer should be much more facile than previously anticipated.

Superposition-state N2+ produced in the intermolecular charge transfer from low-energy Ar+ to N2

2021 ◽  
Vol 154 (23) ◽  
pp. 234303
Author(s):  
Jie Hu ◽  
Jing-Chen Xie ◽  
Chun-Xiao Wu ◽  
Shan Xi Tian
Keyword(s):  
Charge Transfer ◽  
Low Energy ◽  
Superposition State ◽  
Intermolecular Charge Transfer

Ab initio and experimental study on thermally degradable polycarbonates: Effect of structure on reactivity

2002 ◽  
Vol 91 (3) ◽  
pp. 363-368 ◽  
Author(s):  
V. Van Speybroeck ◽  
M. Waroquier ◽  
Y. Martelé ◽  
E. Schacht
Keyword(s):  
Experimental Study ◽  
Ab Initio ◽  
Effect Of Structure

Charge transfer in bio-molecular damage by low energy protons

1973 ◽  
Vol 18 (2) ◽  
pp. 287-289 ◽  
Author(s):  
R E Johnson ◽  
E T Trevisani ◽  
J H Harberger
Keyword(s):  
Charge Transfer ◽  
Low Energy ◽  
Molecular Damage
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