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Wyświetlanie 1-15 z 28
Tytuł:
Infrared Absorption in Single Crystals of (ET)$\text{}_{2}$C$\text{}_{60}$ Grown from CS$\text{}_{2}$ Solution
Autorzy:
Spitsina, N. G.
Semkin, V. N.
Graja, A.
Powiązania:
https://bibliotekanauki.pl/articles/1933393.pdf
Data publikacji:
1995-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Ea
63.20.Dj
Opis:
Fourier transform IR absorption spectra of single crystals of the (ET)$\text{}_{2}$C$\text{}_{60}$ complex grown from the CS$\text{}_{2}$ solution as well as its components: C$\text{}_{60}$ and ET, also grown from CS$\text{}_{2}$ solution, are presented and discussed. It is shown that the rotation of C$\text{}_{60}$ is strongly hindered and ET molecules are bent in the crystal structure of the complex. The arguments for the domination of the van der Waals interactions are given.
Źródło:
Acta Physica Polonica A; 1995, 87, 4-5; 869-876
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Laser Raman and Infrared Absorption Spectra of 2,4-dichloronitrobenzene
Autorzy:
Rastogi, V. K.
Jain, D. K.
Mital, H. P.
Sharma, S. N.
Powiązania:
https://bibliotekanauki.pl/articles/1887676.pdf
Data publikacji:
1991-06
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Ea
33.20.Fb
33.20.Lg
Opis:
The laser Raman and infrared absorption spectra of 2,4-dichloronitrobenzene have been recorded in pure liquid state. The vibrational spectra have been analysed assuming C$\text{}_{s}$, point group for the molecule. The assignments for fundamental vibrations, combination and overtone frequencies and internal modes of vibrations of NO$\text{}_{2}$ group have been proposed.
Źródło:
Acta Physica Polonica A; 1991, 79, 6; 765-774
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Identification of structural and spectral features of 2-amino 4-chlorobenzoic acid and 4-amino 2-chlorobenzoic acid: A comparative experimental and DFT study
Autorzy:
Kaya Kinaytürk, N.
Oturak, H.
Powiązania:
https://bibliotekanauki.pl/articles/1065713.pdf
Data publikacji:
2016-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E
33.20.Lg
33.20.Ea
Opis:
The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.
Źródło:
Acta Physica Polonica A; 2016, 130, 1; 276-281
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
IINS, MIR, and DFT Investigations of Vibrational Spectra of 3,3-Dimethyl-1-Butanol and 3,3-Dimethyl-2-Butanol
Autorzy:
Juszyńska, E.
Hołderna-Natkaniec, K.
Massalska-Arodź, M.
Natkaniec, I.
Ściesińska, E.
Ściesiński, J.
Powiązania:
https://bibliotekanauki.pl/articles/1813169.pdf
Data publikacji:
2008-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
71.15.Pd
78.70.Nx
33.20.Ea
Opis:
Molecular vibrational spectra in 3, 3-dimethyl-1-butanol, $(CH_3)_3$ $CCH_2CH_2OH$, and 3, 3-dimethyl-2-butanol, $(CH_3)_3CCHOHCH_3$, were measured by the inelastic incoherent neutron scattering and mid infrared spectroscopy and for 3, 3-dimethyl-2-butanol additionally by the far infrared absorption method. Experimental results were discussed and compared with the results of the quantum chemical calculations performed by the density functional theory (DFT/B3LYP/6-311G**) and semi-empirical PM3 calculation methods assuming the isolated molecule approximation.
Źródło:
Acta Physica Polonica A; 2008, 113, 4; 1131-1143
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Vibrational Spectroscopy of H_2O by Lie Algebraic Methods
Autorzy:
Karumuri, S.
Srinivas, G.
Sunil Babu, K.
Sundara Siva Kumar, V.
Hanumaiah, A.
Powiązania:
https://bibliotekanauki.pl/articles/1399490.pdf
Data publikacji:
2013-07
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
03.65.Fd
02.20.Sv
33.20.Ea
Opis:
An algebraic model of coupled anharmonic oscillators is introduced, capable of describing the stretching vibrations of medium-size molecules. This model is applied to the calculation of O-H vibrational modes of water molecules. In this paper, we have reported the stretching and bending vibrational energy levels of water molecule using the algebraic and density functional theory method. The results obtained by theoretical models show good agreement with the experimental values.
Źródło:
Acta Physica Polonica A; 2013, 124, 1; 3-5
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Temperature Study of the Polarized Reflectivity of TEA(TCNQ)$\text{}_{2}$ Single Crystal
Autorzy:
Olejniczak, I.
Graja, A.
Powiązania:
https://bibliotekanauki.pl/articles/1929208.pdf
Data publikacji:
1993-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
78.30.Jw
33.10.Lb
33.20.Ea
33.90.+h
Opis:
The infrared reflection spectra of the organic quasi-one-dimensional semiconductor triethylammonium (TCNQ)$\text{}_{2}$ between 80 and 300 K are reported. Characteristic changes in the temperature dependencies of the bands assigned to the donor vibrations are observed. An interpretation of the electron-molecular vibration coupling in terms of the dimer theory is discussed. It is concluded that the thermal evolution of the spectrum corroborates the semiconductor-semiconductor type of phase transition attributed to the cation disorder.
Źródło:
Acta Physica Polonica A; 1993, 83, 4; 517-526
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Identification of Corrosion Products on Fe and Cu Metals using Spectroscopic Methods
Autorzy:
Święch, D.
Paluszkiewicz, C.
Piergies, N.
Pięta, E.
Lelek-Borkowska, U.
Kwiatek, W.
Powiązania:
https://bibliotekanauki.pl/articles/1030643.pdf
Data publikacji:
2018-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Ea
82.80.Gk
42.55.Ye
Opis:
In this study, the Fourier-transform infrared absorption and the Raman spectroscopies for analysis of corrosion products formed on the Fe and Cu metal surfaces after deposition in the chloride containing solution, were used. The obtained spectral patterns show that main constituent species of the corrosion products for Fe metal sample is lepidocrocite, while in the case of Cu surface there is formed mainly paratacamite. The obtained results confirm that application of vibrational spectroscopic methods is precise tool for identification and analysis of the corrosion products.
Źródło:
Acta Physica Polonica A; 2018, 133, 2; 286-288
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Catalytic compositions based on chlorides of d metals and natural aluminosilicates for the low-temperature sulfur dioxide oxidation with air oxygen
Autorzy:
Rakitskaya, T.
Kiose, T.
Golubchik, K.
Dzhiga, G.
Ennan, A.
Volkova, V.
Powiązania:
https://bibliotekanauki.pl/articles/1052764.pdf
Data publikacji:
2018-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
61.05.cp
33.20.Ea
81.05.Ni
Opis:
Samples of natural bentonite and clinoptilolite modified with copper(II), iron(III), and palladium(II) were characterized by both X-ray phase and the Fourier transform infrared spectral methods. The activity of monometallic compositions M_{i}L_{j}/S(M = Co(II), Fe(III), and Pd(II); L = NO₃¯, Cl¯, and SO₄²¯; S = N-CLI or N-Bent) in the reaction with sulfur dioxide was found to depend on the nature of both a metal ion and a support. For bimetallic compositions Cu(II)-Fe(III) and Cu(II)-Pd(II) based on the natural aluminosilicates, a certain synergism in the action of metals forming these pairs towards the reaction of sulfur dioxide oxidation with oxygen was determined.
Źródło:
Acta Physica Polonica A; 2018, 133, 4; 1074-1078
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
EPR and Spectral Studies of a Molecular and Crystal Structure of Cu (3,5-dimethylpyridine)$\text{}_{3}$(NO$\text{}_{3}$)$\text{}_{2}$
Autorzy:
Hoffmann, S. K.
Goher, M. A. S.
Hilczer, W.
Goslar, J.
Hafez, A. K.
Powiązania:
https://bibliotekanauki.pl/articles/1930620.pdf
Data publikacji:
1994-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Ea
61.66.-f
76.30.Da
Opis:
X-band single crystal EPR, IR and UV-VIS data are used to deduce a molecular and crystal structure of a new compound with a chemical formula Cu(3,5-dimethylpyridine)$\text{}_{3}$(NO$\text{}_{3}$)$\text{}_{2}$. EPR shows that four magnetically inequivalent molecules exist in the crystal unit cell of C$\text{}_{4v}$ symmetry. IR spectra suggested that both monodentate and bidentate NO$\text{}_{3}$-groups exist in the crystal. A most probable Cu(II) complex geometry with d$\text{}_{x²-y²}$ ground state is a square pyramid with three nitrogens from 3,5-dimethylpyridine molecules and one oxygen from monodentate nitrato group in a basal plane and an oxygen from NO$\text{}_{3}$-group in apical position. There exists a chemical contact between complexes as it is indicated by the exchange interaction with |J| ≤ 1 cm$\text{}^{-1}$. It suggests that square pyramid complexes are arranged in polymeric chains with semi-coordination of bidentate NO$\text{}_{3}$-group to the adjacent Cu(II) ion. An extended analysis of an exchange averaging effect between EPR lines from two and four Cu(II) sites is presented with equations relating molecular and crystal g-factors.
Źródło:
Acta Physica Polonica A; 1994, 85, 3; 517-530
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Experimental and Theoretical Spectroscopic Studies on Selected Igepals
Autorzy:
Pasterna, G.
Kupka, T.
Wrzalik, R.
Pasterny, K.
Blicharski, J. S.
Powiązania:
https://bibliotekanauki.pl/articles/2014397.pdf
Data publikacji:
2000-11
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Ea
32.30.Dx
31.15.Ar
Opis:
Several nonionic igepals characterized by the formula (C$\text{}_{m}$H$\text{}_{2m+1}$)-C$\text{}_{6}$H$\text{}_{4}$ (OCH$\text{}_{2}$CH$\text{}_{2}$)$\text{}_{n}$OH were investigated by high resolution NMR and IR spectroscopy. Gauge invariant atomic orbital density functional theory NMR calculations on model molecules in the gas phase additionally supported the assignment of experimental carbon signals. Different orientations of individual sub-units of an aliphatic chain relative to external magnetic field and trans-gauche transitions were assumed to explain complex patterns of carbon spectra in the aliphatic region of igepals with linear alkyl chain.
Źródło:
Acta Physica Polonica A; 2000, 98, 5; 651-654
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
IR Dispersion of Liquid CH$\text{}_{3}$I. I. Optical Constants and Integrated Intensities
Autorzy:
Czarnecki, M. A.
Hawranek, J. P.
Powiązania:
https://bibliotekanauki.pl/articles/1887263.pdf
Data publikacji:
1991-04
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Ea
33.70.Fd
78.20.Dj
78.30.Cp
Opis:
The spectra of both components of the complex refractive index of liquid CH$\text{}_{3}$I were obtained in the infrared region using the thin film transmission method. Dispersion data and integrated intensities for principal bands were determined and discussed.
Źródło:
Acta Physica Polonica A; 1991, 79, 4; 437-450
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Application of the Dimer and Tetramer Models for Interpretation of the IR Spectra of TEA(TCNQ)$\text{}_{2}$
Autorzy:
Olejniczak, I.
Graja, A.
Powiązania:
https://bibliotekanauki.pl/articles/1930617.pdf
Data publikacji:
1994-03
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.10.Lb
33.20.Ea
33.90.+h
78.30.Jw
Opis:
An interpretation of the IR polarized spectra of the organic quasi-one--dimensional semiconductor triethylammonium (TCNQ)$\text{}_{2}$, between 80 and 300 K, is discussed in terms of the dimer and tetramer theories. It is concluded that the dimer model is acceptable only for describing high-T phase of TEA(TCNQ)$\text{}_{2}$. The tetramer model is more adequate for an interpretation of the IR spectra of the salt within the large temperature range. It is also shown that the phase transition influences distinctly neither vibronic (electron-molecular vibration coupled) modes nor conformity of the experimental spectra with calculated ones according to the dimer or tetramer theory.
Źródło:
Acta Physica Polonica A; 1994, 85, 3; 497-507
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Proton Transfer in Strong Hydrogen Bonds Revealed by Infrared Spectra - Correlations between Structure and Spectra for the BrH : $NH_3$ Complex
Autorzy:
Szczepaniak, K.
Person, W.
Powiązania:
https://bibliotekanauki.pl/articles/1813986.pdf
Data publikacji:
2007-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
82.30.Rs
33.20.Ea
33.70.Fd
31.15.Ew
33.20.Tp
Opis:
Our scope is to achieve an understanding of the relation between the infrared spectrum and structure of a strong hydrogen-bonded complex, BrH : $NH_3$, and how and why this relationship is affected by the environment surrounding the complex. A series of DFT/B3LYP/6-31G(d,p) calculations was carried out for this system to obtain its structure and spectrum in different dielectric fields characterized by their relative permittivities. Changes in structure and spectrum (both frequencies and intensities) as the relative permittivity changes are explored. Calculations of spectra are made first under the harmonic approximation. In the next step the effect of anharmonicity was estimated for several different dielectric fields. The calculated anharmonic spectrum (for $ε_r$ = 1.6) is compared with the experimentally observed infrared spectrum of the complex isolated in an Ar matrix at 10 K, obtained in our laboratory. The calculated frequencies and relative intensities for all normal modes agree with the corresponding experimental data surprisingly well. The potential usefulness of structure-spectra correlations is explored.
Źródło:
Acta Physica Polonica A; 2007, 112, S; S-19-S-38
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical studies of molecular structures, infrared spectra, NBO and NLO properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes
Autorzy:
Esme, A.
Sagdinc, S.
Powiązania:
https://bibliotekanauki.pl/articles/1058854.pdf
Data publikacji:
2016-12
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
31.15.E-
33.20.Ea
31.50.Bc
42.65.-k
Opis:
The optimized geometrical structures, infrared spectra, molecular electrostatic potential, natural bond orbital and nonlinear optical properties of 5-phenylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (1) and 5-(4-bromophenylazo)-6-hydroxy-4-phenyl-3-cyano-2-pyridoine (2) dyes with a detailed study on the azo-hydrazone tautomerism in the ground state have been investigated by density functional theory using B3LYP functional with 6-31G(d,p) basis set. Vibrational modes are assigned with the help of vibrational energy distribution analysis program. Highest occupied molecular orbital and lowest unoccupied molecular orbital energies of the (1) and (2) compounds with azo and hydrazone forms were calculated with the same method and basis set. Molecular parameters like global hardness (η), global softness (σ) and electronegativity (χ) were calculated with the results obtained from the highest occupied and lowest unoccupied molecular orbital energies. Nonlinear optical parameters (mean polarizability (⟨α⟩), the anisotropy of the polarizability (⟨Δα⟩) and the mean first-order hyperpolarizability (⟨β⟩)) of the title compounds were investigated theoretically. The atomic charges, electronic exchange interaction, and charge delocalization of the molecules have been studied by natural bond orbital analysis.
Źródło:
Acta Physica Polonica A; 2016, 130, 6; 1273-1287
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structural Studies of Selected DSPC-Surfactant Model Systems of Biological Membranes
Autorzy:
Szpotkowski, K.
Kozak, M.
Kozak, A.
Zieliński, R.
Wieczorek, D.
Jurga, S.
Powiązania:
https://bibliotekanauki.pl/articles/1809762.pdf
Data publikacji:
2009-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
33.20.Ea
47.55.dk
87.14.Cc
87.16.D-
Opis:
Fourier transform infrared spectroscopy was used to analyse the influence of a cationic surfactant from the group of morpholine derivatives on the conformational dynamics of $CH_2$ group in acyl chain of DSPC. The presence of the surfactant causes a decrease in the DSPC phase transition temperature. This result suggests that the surfactant interactions with phospholipid molecules disturb the lipid layers. The Fourier transform infrared measurements were supplemented with tests of the environmental toxicity of the surfactant used.
Źródło:
Acta Physica Polonica A; 2009, 115, 2; 561-564
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 28

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