PM7 Study on the Electronic Structure and Light Absorption of Some OPE (Oligo-Phenylene-Ethynylene Derivative)-RE3N@C80 Dyads
Kye-Ryong Sin,
Sun-Gyong Ko,
Yong-Min Jang,
Hong-Gol O.
Issue:
Volume 5, Issue 5, October 2017
Pages:
75-81
Received:
12 November 2016
Accepted:
27 December 2016
Published:
1 November 2017
Abstract: In this paper, we investigated the electronic structure and stability of some mesomorphic OPE-RE3N@C80 dyads from the oligo-phenylene-ethynylene derivatives (OPE) and the trimetallic nitride template endohedral fullerenes (TNT-EMFs) - RE3N@C80 (RE=Sc,Y,La) by using PM7, the updated version of the semi-empirical Hartree-Fock method. In OPE-RE3N@C80, the fullerene cages were modified to have the opened cage (fulleroid) structure by addition of OPE on the [6, 6] position of the fullerene cages. There was no considerable charge transfer between OPE and fullerene cage, but the fullerene cages had the remarkable minus charges mainly due to the electron transfer from RE3N to the cage. The calculated electronic spectra showed that light absorption bands of OPE-C80 were more red-shifted than that of OPE-RE3N@C80 and all of OPE-RE3N@C80 seem to have a couple of Vis-NIR absorption peaks.
Abstract: In this paper, we investigated the electronic structure and stability of some mesomorphic OPE-RE3N@C80 dyads from the oligo-phenylene-ethynylene derivatives (OPE) and the trimetallic nitride template endohedral fullerenes (TNT-EMFs) - RE3N@C80 (RE=Sc,Y,La) by using PM7, the updated version of the semi-empirical Hartree-Fock method. In OPE-RE3N@C80,...
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Analyzing Energy Levels and Gamma Decay Spectrum Phosphorus-32(14d) Isotope Using OXBASH Shell Model Code for Lower HASP Model Space
Hamid Shafeghat,
Maliheh Teimur,
Saeed Mohammadi
Issue:
Volume 5, Issue 5, October 2017
Pages:
82-85
Received:
31 May 2017
Accepted:
21 June 2017
Published:
5 November 2017
Abstract: In this paper, we have calculated the energy excitation and gamma spectrum for transition strengths B(E2) and B(M1) of the phosphorus-32(14d) isotope in the lower HASP-shell region for the nuclei Phosphorus-32(14d). We have performed this calculation with the isovector T=1 and positive parity states for this isotope, using the shell model code OXBASH for Windows by employing the effective interactions HASP, HASN, VPNP and VPTH. The level schemes and B(E2) and B(M1) values are more reasonable in comparison with the available experimental data.
Abstract: In this paper, we have calculated the energy excitation and gamma spectrum for transition strengths B(E2) and B(M1) of the phosphorus-32(14d) isotope in the lower HASP-shell region for the nuclei Phosphorus-32(14d). We have performed this calculation with the isovector T=1 and positive parity states for this isotope, using the shell model code OXBA...
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