scholarly journals A time-dependent Hartree-Fock study of triple-alpha dynamics

2020 ◽  
Author(s):  
Paul Stevenson ◽  
J. L. Willerton
Keyword(s):  
Vibrational State ◽  
Linear Chain ◽  
Time Dependent ◽  
Fusion Reactions ◽  
Initial State ◽  
Hartree Fock ◽  
Triple Alpha

Time-dependent Hartree-Fock calculations have been performed for fusion reactions of ^44He + ^44He \rightarrow→^88Be^**, followed by ^44He + ^88Be^**. Depending on the orientation of the initial state, a linear chain vibrational state or a triangular vibration is found in ^{12}12C, with transitions between these states observed. The vibrations of the linear chain state and the triangular state occur at \simeq≃9 and 4 MeV respectively.

scholarly journals Newtonian dynamics of imaginary time-dependent mean field theory

2021 ◽  
Vol 252 ◽  
pp. 05001
Author(s):  
Aldo Bonasera
Keyword(s):  
Cross Sections ◽  
Classical Model ◽  
Mean Field Theory ◽  
Mean Field ◽  
Time Dependent ◽  
Fusion Reactions ◽  
Model Calculations ◽  
Hartree Fock ◽  
Direct Data ◽  
Path Integral Method

A Time Dependent Hartree-Fock (TDHF) based classical model is applied to sub-barrier fusion reactions using the Feynman Path Integral Method (FPIM). The fusion cross-sections and modified astrophysical S*-factors are calculated for the 12C+12C reactions and compared to direct and indirect experimental results. Different channels cross-sections are estimated from the statistical decay of the compound nucleus. A good agreement with the direct data is found. We suggest a complementary observable given by the (imaginary) action A easily derived from theory and experiments. When properly normalized by the action in the Gamow limit it has an upper value of 1 at zero beam energies. It becomes negative at the Coulomb barrier which is Vcb=5.05±0.05MeV from direct data and Vcb=5.5MeV from model calculations.

Photoinduced Charge Transfer Dynamics in Carotenoid-Porphyrin-C60 Triad via the Linearized Semiclassical Nonequilibrium Fermi's Golden Rule

2020 ◽  
Author(s):  
Zhengqing Tong ◽  
Margaret S. Cheung ◽  
Barry D. Dunietz ◽  
Eitan Geva ◽  
Xiang Sun
Keyword(s):  
Charge Transfer ◽  
Golden Rule ◽  
Time Dependent ◽  
Rate Coefficients ◽  
Initial State ◽  
Photoinduced Charge Transfer ◽  
Transfer Rates ◽  
Fermi's Golden Rule ◽  
Photoinduced Charge ◽  
Fermi’S Golden Rule

The nonequilibrium Fermi’s golden rule (NE-FGR) describes the time-dependent rate coefficient for electronic transitions, when the nuclear degrees of freedom start out in a <i>nonequilibrium</i> state. In this letter, the linearized semiclassical (LSC) approximation of the NE-FGR is used to calculate the photoinduced charge transfer rates in the carotenoid-porphyrin-C<sub>60</sub> molecular triad dissolved in explicit tetrahydrofuran. The initial nonequilibrium state corresponds to impulsive photoexcitation from the equilibrated ground-state to the ππ* state, and the porphyrin-to-C<sub>60</sub> and the carotenoid-to-C<sub>60</sub> charge transfer rates are calculated. Our results show that accounting for the nonequilibrium nature of the initial state significantly enhances the transition rate of the porphyrin-to-C<sub>60</sub> CT process. We also derive the instantaneous Marcus theory (IMT) from LSC NE-FGR, which casts the CT rate coefficients in terms of a Marcus-like expression, with explicitly time-dependent reorganization energy and reaction free energy. IMT is found to reproduce the CT rates in the system under consideration remarkably well.

scholarly journals Theoretical and experimental comparative studies of nonlinear optical properties for selected melaminium compounds

2010 ◽  
Vol 8 (6) ◽  
pp. 1192-1202 ◽  
Author(s):  
Marek Drozd ◽  
Mariusz Marchewka
Keyword(s):  
Optical Properties ◽  
Acetic Acid ◽  
Nonlinear Optical ◽  
Time Dependent ◽  
X Ray ◽  
Hartree Fock ◽  
Optical Applications ◽  
Experimental Values ◽  
Nonlinear Optical Applications ◽  
Theoretical Results

AbstractThe bis(melaminium) sulphate dihydrate, 2,4,6-triamine-1,3,5-triazin-1,3-ium tartrate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium hydrogenphthalate, 2,4,6-triamine-1,3,5-triazin-1-ium acetate acetic acid solvate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium bis(selenate) trihydrate, melaminium diperchlorate hydrate, melaminium bis(trichloroacetate) monohydrate and melaminium bis(4-hydroxybenzenesulphonate) dihydrate were discovered recently as perspective materials for nonlinear optical applications. On the basis of X-ray structures for eight melaminium compounds the time dependent Hartree Fock (TDHF) method was used for calculation of the polarizability, and first and second hyperpolarizability. Detailed directional studies of calculated hyperpolarizability for all investigated melaminium compounds are shown. The theoretical results are compared with experimental values of β.

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