Early-Stage Dynamics in Coupled Proton–Electron Transfer from the π–π* State of Phenol to Solvent Ammonia Clusters: A Nonadiabatic Electron Dynamics Study

2012 ◽  
Vol 116 (46) ◽  
pp. 11167-11179 ◽  
Author(s):  
Kengo Nagashima ◽  
Kazuo Takatsuka
Keyword(s):  
Electron Transfer ◽  
Early Stage ◽  
Electron Dynamics ◽  
Ammonia Clusters ◽  
Π State

DENSITY MATRIX ANALYSIS AND SIMULATION OF ELECTRON DYNAMICS IN MULTIPLE-BRIDGED DONOR/ACCEPTOR MOLECULES UNDER DISSIPATIVE ENVIRONMENTS

2008 ◽  
Vol 07 (04) ◽  
pp. 869-877 ◽  
Author(s):  
YI ZHAO
Keyword(s):  
Electron Transfer ◽  
Density Matrix ◽  
Matrix Analysis ◽  
Integral Approach ◽  
Electron Dynamics ◽  
Transfer Rates ◽  
Donor Acceptor ◽  
Temperature Electron ◽  
Dissipative Environments ◽  
Acceptor Molecules

Feynman and Vernon path integral approach is adopted to investigate electron transfer dynamics in donor–bridge–acceptor molecules under dissipative environments. Especially, we focus on the solvent effect on the superexchange process of electron transfer. The results reveal that at high enough bridge energies or low enough temperature, electron can transfer with a superexchange mechanism no matter whether solvent is incorporated or not. However, the superexchange changes from coherent to incoherent limits when the dissipative strength increases, and electron transfer rates are much dependent on the dissipative strength.

scholarly journals Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane

2016 ◽  
Vol 194 ◽  
pp. 95-115 ◽  
Author(s):  
Morgane Vacher ◽  
Fabio E. A. Albertani ◽  
Andrew J. Jenkins ◽  
Iakov Polyak ◽  
Michael J. Bearpark ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Wave Packet ◽  
Half Life ◽  
Electronic States ◽  
Nuclear Motion ◽  
Hole Density ◽  
Electron Dynamics ◽  
Nuclear Dynamics ◽  
Bond Lengths ◽  
Methylene Groups

We have simulated the coupled electron and nuclear dynamics using the Ehrenfest method upon valence ionisation of modified bismethylene-adamantane (BMA) molecules where there is an electron transfer between the two π bonds. We have shown that the nuclear motion significantly affects the electron dynamics after a few fs when the electronic states involved are close in energy. We have also demonstrated how the non-stationary electronic wave packet determines the nuclear motion, more precisely the asymmetric stretching of the two π bonds, illustrating “charge-directed reactivity”. Taking into account the nuclear wave packet width results in the dephasing of electron dynamics with a half-life of 8 fs; this eventually leads to the equal delocalisation of the hole density over the two methylene groups and thus symmetric bond lengths.

Theoretical study of slow He+–Na(3s, 3p) collisions

1996 ◽  
Vol 74 (11-12) ◽  
pp. 944-949 ◽  
Author(s):  
Wolfgang Fritsch
Keyword(s):  
Electron Transfer ◽  
Cross Section ◽  
Cross Sections ◽  
Theoretical Study ◽  
Atomic Orbital ◽  
Anisotropy Parameter ◽  
Electron Dynamics ◽  
Close Coupling ◽  
Transfer Processes ◽  
Electron Transfer Processes

Electron transfer processes in He+–Na(3s, 3p) collisions are studied with the semiclassical close-coupling method. The electron dynamics is described with a number of antisymmetrized two-electron configurations of atomic-orbital type. Contrary to assumptions in earlier work, capture to the 31,3L He states is found to be important in the keV energy region. The calculated transfer cross sections agree well with recent data on Na(3p)–Na(3s) cross-section ratios and on the Na(3p0)–Na(3p1) anisotropy parameter.

Photochemistry of alkenes. 9. Medium-sized cycloalkenes

1985 ◽  
Vol 63 (7) ◽  
pp. 1845-1849 ◽  
Author(s):  
Paul J. Kropp ◽  
J. Derek Mason ◽  
Gardiner F. H. Smith
Keyword(s):  
Electron Transfer ◽  
Methyl Ether ◽  
Methanol Solution ◽  
Insertion Reactions ◽  
Superoxide Ion ◽  
Hydrogen Shift ◽  
Direct Irradiation ◽  
Nucleophilic Trapping ◽  
Π State ◽  
Cis Isomer

The behavior of the three medium-sized cycloalkenes cyclooctene (10), cyclodecene (17), and cyclododecene (21) on direct irradiation in pentane and methanol solution has been studied. The results are summarized in Tables 1–3. Irradiation of medium-sized cycloalkenes is a convenient procedure for the preparation of bicyclic products (cf. 13, 14, 19, 20, and 23) through transannular insertion reactions of carbene intermediates (cf. 11, 18, and 22) thought to arise from rearrangement of the 1[π,R(3s)] state via a 1,2-hydrogen shift. The formation of trans-decalin (20) is in contrast to the reported formation of the cis isomer on base-initiated decomposition of the corresponding tosylhydrazone. None of the three cycloalkenes 10, 17, or 21 underwent competing nucleophilic trapping of the 1[π,R(3s)] state in methanol, in contrast with other alkenes previously studied. However, cyclododecene (21) afforded the methyl ether 25, which apparently resulted from protonation of the 1(π,π*) state, and the epoxide 26, which is thought to arise from electron transfer to oxygen by the 1[π,R(3s)] state followed by protonation of the resulting superoxide ion and oxidation of unreacted cyclododecene (21).

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