DPPH Free Radical in MO–LCAO Approximation

1969 ◽  
Vol 50 (7) ◽  
pp. 3123-3124 ◽  
Author(s):  
M.‐M. Hegyháti
Keyword(s):  
Free Radical ◽  
Lcao Approximation

Acidic and basic molecular hardness in LCAO approximation

1997 ◽  
Vol 61 (3) ◽  
pp. 499-505 ◽  
Author(s):  
Robert Balawender ◽  
Ludwik Komorowski ◽  
Szczepan Roszak
Keyword(s):  
Lcao Approximation

scholarly journals Фотонный спектр Eu-=SUB=-2-=/SUB=-Sn-=SUB=-2-=/SUB=-O-=SUB=-7-=/SUB=-: ab initio расчет

2020 ◽  
Vol 128 (11) ◽  
pp. 1668
Author(s):  
В.А. Чернышев ◽  
П.А. Агзамова ◽  
А.В. Архипов
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Vibrational Mode ◽  
Periodic Structures ◽  
Hybrid Functional ◽  
Fundamental Vibration ◽  
Functional Theory ◽  
Hartree Fock ◽  
Displacement Vectors ◽  
Lcao Approximation

Crystal structure and phonon spectrum of crystal Eu2Sn2O7 were studied within the framework of density functional theory and MO LCAO approach. The calculations were performed by using hybrid functional that takes into account both local and nonlocal (in the Hartree–Fock formalism) exchange. The calculations were performed in the CRYSTAL17 program intended for simulating periodic structures in the MO LCAO approximation. The fundamental vibration frequencies of Eu2Sn2O7 were calculated. The frequencies, intensities and types of the Raman and the IR-active modes have been calculated. An analysis of the displacement vectors obtained from the ab initio calculation, made it possible to estimate the degree of the ion participation in the vibrational mode. The elastic constants of the crystal have been calculated too.

Calculation of the dipole moments of nitroalkanes in the MO LCAO approximation

1970 ◽  
Vol 11 (1) ◽  
pp. 88-90
Author(s):  
N. P. Borisova ◽  
L. P. Bokacheva
Keyword(s):  
Dipole Moments ◽  
Lcao Approximation
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