Temat: EW. - Katalog OPAC zbiorów

Skocz do pozycji: 1.

Tytuł:: Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol
Autorzy:: Gangadharan, Rubarani
Sampath Krishnan, S.
Powiązania:: https://bibliotekanauki.pl/articles/1205799.pdf
Data publikacji:: 2014-01
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 33.20.Tp
31.15.Ae
31.15.Ar
31.15.Ew
Opis:: The molecular structure of 1-azanapthalene-8-ol was calculated by the B3LYP density functional model with 6-31G(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 stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital analysis. The electron density based local reactivity descriptors such as the Fukui functions were calculated. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δ α) and first order hyperpolarizability $(β_\text{tot})$ of the molecule have been reported.
Źródło:: Acta Physica Polonica A; 2014, 125, 1; 18-22
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

Skocz do pozycji: 2.

Tytuł:: Influence of Local Environment on the Electronic Structure and Magnetic Properties of Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb Alloys
Autorzy:: Jezierski, A.
Szytuła, A.
Powiązania:: https://bibliotekanauki.pl/articles/2013241.pdf
Data publikacji:: 2000-03
Wydawca:: Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:: 31.15.Ar
31.15.Ew
71.15.Mb
71.15.-m
71.15.La
71.20.-b
71.20.Be
Opis:: The magnetic ordering in Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb alloys changes from ferromagnetic (x=0) to antiferromagnetic (x=1). The X-ray and neutron diffraction showed that the systems crystallise in C1$\text{}_{b}$ type structure. We present an influence of the local chemical ordering on the electronic and magnetic properties of Ni$\text{}_{1-x}$Cu$\text{}_{x}$MnSb alloys. The band structure and the magnetic moments were calculated by the spin-polarised linear muffin-tin orbital in the atomic sphere approximation method for the experimental values of the lattice parameters. The magnetic moment of Mn increases from 3.8 μ$\text{}_{B}$ for x=0 to 4.18 μ$\text{}_{B}$ for x=1.
Źródło:: Acta Physica Polonica A; 2000, 97, 3; 607-610
0587-4246
1898-794X
Pojawia się w:: Acta Physica Polonica A
Dostawca treści:: Biblioteka Nauki

Artykuł

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