A method for molecular correlation energy calculations. Application to the determination of dissociation energies of diatomic and polyatomic molecules

1981 ◽  
Vol 60 (4) ◽  
pp. 339-353 ◽  
Author(s):  
Jacques Lievin ◽  
Jacques Breulet ◽  
Georges Verhaegen
Keyword(s):  
Correlation Energy ◽  
Polyatomic Molecules ◽  
Energy Calculations ◽  
Dissociation Energies ◽  
Molecular Correlation

Determination of chemical shift anisotropy tensor and molecular correlation time of proton pump inhibitor omeprazole by solid state NMR measurements

2020 ◽  
Vol 44 (44) ◽  
pp. 19393-19403
Author(s):  
Krishna Kishor Dey ◽  
Manasi Ghosh
Keyword(s):  
Correlation Time ◽  
Chemical Shift Anisotropy ◽  
Lattice Relaxation ◽  
Lattice Relaxation Time ◽  
Spin Lattice Relaxation ◽  
Spin Lattice ◽  
Structure And Dynamics ◽  
Molecular Correlation ◽  
Anisotropy Tensor

The correlation between the structure and dynamics of omeprazole is portrayed by extracting CSA parameters through the 13C 2DPASS CP-MAS SSNMR experiment, site specific spin–lattice relaxation time by Torchia CP experiment, and calculation of the molecular correlation time.

Determination of the Mobile-Hydrogen Charge State in Hydrogenated Amorphous Silicon

2001 ◽  
Vol 664 ◽  
Author(s):  
Brent P. Nelsona ◽  
Yueqin Xu ◽  
Robert C. Reedy ◽  
Richard S. Crandall ◽  
A. Harv Mahan ◽  
...  
Keyword(s):  
Amorphous Silicon ◽  
Electric Fields ◽  
Correlation Energy ◽  
Hydrogen Charge ◽  
Hydrogenated Amorphous Silicon ◽  
Mobile Hydrogen ◽  
Almost All ◽  
Hydrogenated Amorphous ◽  
Best Fit

ABSTRACTWe find that hydrogen diffuses as H+, H0, or H- in hydrogenated amorphous silicon depending on its location within the i-layer of a p-i-n device. We annealed a set of five p-i-n devices, each with a thin deuterium-doped layer at a different location in the i-layer, and observed the D-diffusion using secondary ionmass spectrometry (SIMS). When H-diffuses in a charged state, electric fields in the device strongly influence the direction and distance of diffusion. When D is incorporated into a device near the p-layer, almost all of the D-diffusion occurs as D+, and when the D is incorporated near the n-layer, most of the D-diffusion occurs as D-. We correlate the preferential direction of D-motion at given depth within the i-layer, with the local Fermi level (as calculated by solar cell simulations), to empirically determine an effective correlation energy for mobile-H electronic transitions of 0.39 ± 0.1 eV. Using this procedure, the best fit to the data produces a disorder broadening of the transition levels of ∼0.25 eV. The midpoint between the H0/+ and the H0/- transition levels is ∼0.20 ± 0.05 eV above midgap.

Sign in / Sign up

Export Citation Format

Share Document