Vibrational spectral analysis and first hyperpolarizability studies of 1-bromonaphthalene based on ab initio and DFT methods

2011 ◽  
Vol 83 (1) ◽  
pp. 553-560 ◽  
Author(s):  
M. Arivazhagan ◽  
D. Anitha Rexalin
Keyword(s):  
Spectral Analysis ◽  
Ab Initio ◽  
First Hyperpolarizability ◽  
Dft Methods ◽  
Ab Initio And Dft

Theoretical study of the adsorption of isobutane over H-mordenite zeolite by ab initio and DFT methods

2003 ◽  
Vol 200 (1-2) ◽  
pp. 205-212 ◽  
Author(s):  
L.A Garcı́a-Serrano ◽  
C.A Flores-Sandoval ◽  
I.P Zaragoza
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Dft Methods ◽  
Ab Initio And Dft

scholarly journals Динамические поляризуемости двухатомных молекул: сравнение методов ab initio и теории функционала плотности с методом замещенной функции Грина теории квантового дефекта

2019 ◽  
Vol 127 (11) ◽  
pp. 736
Author(s):  
А.С. Корнев ◽  
К.И. Суворов ◽  
В.Е. Чернов ◽  
И.В. Копытин ◽  
Б.А. Зон
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Density Functional ◽  
Ab Initio Methods ◽  
Test Results ◽  
Dft Methods ◽  
Functional Theory ◽  
Frequency Dependent ◽  
Quantum Defect Theory ◽  
Ab Initio And Dft

The quantum defect theory is used to test the accuracy of ab initio methods and density functional theory (DFT) in calculating the frequency-dependent polarizabilities of diatomic molecules. We confine ourselves to testing only those variants of these methods that are most accurate for calculating static polarizabilities. The test results show that one of the main errors of the ab initio and DFT methods is associated with inaccuracies in determining the energies of excited states, where frequency-dependent polarizabilities have resonance maxima.

FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO–LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods

2010 ◽  
Vol 981 (1-3) ◽  
pp. 59-70 ◽  
Author(s):  
S. Subashchandrabose ◽  
Akhil R. Krishnan ◽  
H. Saleem ◽  
V. Thanikachalam ◽  
G. Manikandan ◽  
...  
Keyword(s):  
Spectral Analysis ◽  
Ab Initio ◽  
Dft Methods ◽  
Ft Ir ◽  
Ab Initio Hf ◽  
Homo Lumo ◽  
Ft Raman
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