Crystal Structure and Vibrational Spectra of 3-Chloro-4-Phenyl-6-(Morpholine-4-yl)-Pyridazine by Hartree-Fock and Density Functional Methods

2015 ◽  
Vol 606 (1) ◽  
pp. 216-236 ◽  
Author(s):  
Abdullah Aydin ◽  
Hakan Arslan ◽  
Murat Şüküroğlu ◽  
Mehmet Akkurt ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Hartree Fock ◽  
Density Functional Methods ◽  
Functional Methods

Computational studies of hydrogen-related complexes in semiconductors

1995 ◽  
Vol 350 (1693) ◽  
pp. 203-214 ◽  
Keyword(s):  
Density Functional ◽  
Finite Extension ◽  
Equilibrium Structure ◽  
Computational Techniques ◽  
Hartree Fock ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Cluster Calculations ◽  
Localized Defects ◽  
Different Levels

The two main computational techniques to calculate the microscopic electronic structure of localized defects in solids are reviewed. Cluster calculations using the Hartree-Fock method as well as density-functional methods have been widely used to determine the equilibrium structure of hydrogen and hydrogen-related complexes in semiconductors. Results for the structure of both acceptor-hydrogen and donor-hydrogen pairs in silicon obtained by various methods and at different levels of approximations are discussed. Comparisons are made among the cal­culated vibrational frequencies of hydrogen in these passivation complexes. The spin density distribution for bond-centred hydrogen or muonium in diamond is investigated. Owing to the light masses of the proton and the muon it is neces­sary to average the computed hyperfme parameters over the finite extension of the ground-state wave function.

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