Temat: EW. - Katalog OPAC zbiorów

Skocz do pozycji: 1.

Tytuł:: First Order Hyperpolarizabilities, NPA and Fukui Functions of Cyclohexanone by Density Functional Theory Method
Autorzy:: Gangadharan, Rubarani
Sampath Krishnan, S.
Powiązania:: https://bibliotekanauki.pl/articles/1398896.pdf
Data publikacji:: 2015-03
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 61.30.-v
78.30.Jw
31.15.Ew
Opis:: The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δα) and first order hyperpolarizability ($β_\text{tot}$) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at different temperatures.
Źródło:: Acta Physica Polonica A; 2015, 127, 3; 748-752
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

Skocz do pozycji: 2.

Tytuł:: Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
Autorzy:: Merkel, K.
Kocot, A.
Wrzalik, R.
Orgasińska, B.
Powiązania:: https://bibliotekanauki.pl/articles/2014386.pdf
Data publikacji:: 2000-11
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 61.30.-v
31.15.Ew
78.30.Jw
Opis:: Density functional theory, B3-LYP with the 6-31G$\text{}^{*}$ basis set was applied to study the structures and vibrational infrared spectra of triphenylene and the hexasubstituted triphenylene derivatives. The calculated force fields were scaled using the scaled quantum mechanical force field method. The predicted vibrational frequencies were compared with the experimental IR spectra (500-4000cm$\text{}^{-1}$). The spectra were interpreted and vibrational assignments were reported. This study shows that the scaled density functional force field approach enables, through the transferability of scale factors, good interpretation of vibrational spectra of large molecules.
Źródło:: Acta Physica Polonica A; 2000, 98, 5; 525-531
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

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