Zobrazeno 1 - 10
of 14
pro vyhledávání: '"V. F. Pulin"'
The Influence of Monogaloidosubstitution on the Structure and Dynamics of Sixmember Cyclic Compounds
Publikováno v:
Series Physics. 16:10-17
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c13cc022b74903f07d788871f092335
https://doi.org/10.18500/1817-3020-2016-16-1-10-17
https://doi.org/10.18500/1817-3020-2016-16-1-10-17
Publikováno v:
Journal of Applied Spectroscopy. 76:894-897
Based on ab initio quantum calculations of the electronic structure for different conformers of V and V x gases, we propose an assignment of the fundamental vibrational states of the compounds.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::983c7db5e1fcd44f4b48720ad1443a63
https://doi.org/10.1007/s10812-010-9267-y
https://doi.org/10.1007/s10812-010-9267-y
Publikováno v:
Journal of Applied Spectroscopy. 75:488-493
Vibrational spectra of biphenylarsine, biphenylphosphine, biphenyldichloroarsine, and biphenyldichlorophosphine are analyzed by the DFT/B3LYP/6-31G(d) method. The fundamental vibrations of these compounds were interpreted based on direct quantum calc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c161f30f68c022c7be4fb469357f8da8
https://doi.org/10.1007/s10812-008-9085-7
https://doi.org/10.1007/s10812-008-9085-7
Publikováno v:
Journal of Applied Spectroscopy. 74:618-621
We have used direct quantum DFT methods to calculate the parameters of the adiabatic potential of four benzophenone conformers. According to the data obtained, the existence of only one conformer is possible (C1 symmetry) for the free benzophenone mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::95c337582c23d1125ab237c634a1b3f5
https://doi.org/10.1007/s10812-007-0100-1
https://doi.org/10.1007/s10812-007-0100-1
Publikováno v:
Journal of Applied Spectroscopy. 74:18-22
We have analyzed the vibrational spectra of β-tetrachloro-substituted and ortho-chlorosubstituted dibenzo-p-dioxin using the DFT/B3LYP/6-31G(d) method, in the anharmonic approximation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c90b8bf38f4a0af79652b0a542d7ed4
https://doi.org/10.1007/s10812-007-0003-1
https://doi.org/10.1007/s10812-007-0003-1
Publikováno v:
Journal of Applied Spectroscopy. 72:763-766
We suggest a technique for obtaining the coefficients of coupling between natural vibrational and Cartesian coordinates for calculating the parameters of kinematic and mechanical anharmonicity in problems of overtone spectroscopy.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f5cd9fe1dae241db249e523eb4826c8
https://doi.org/10.1007/s10812-005-0145-y
https://doi.org/10.1007/s10812-005-0145-y
Publikováno v:
Journal of Applied Spectroscopy. 72:483-487
Using the DFT/B3LYP method with the basis sets 6-31G*(**), we analyzed the vibrational spectra of nitrobenzene and nitropyridines for free molecules and their solutions in water, ethanol, and benzene. The influence of a solvent on the behavior of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0774bb9329c6e7dd85f875fbb9a50a4a
https://doi.org/10.1007/s10812-005-0101-x
https://doi.org/10.1007/s10812-005-0101-x
Publikováno v:
Journal of Applied Spectroscopy. 72:606-609
Using the DFT/B3LYP method with the basis set 6-31G*(**), we analyzed the vibrational spectra of the conformers phenyldichlorarsine and phenyldichlorphosphine in the anharmonic approximation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8bb1037b04d8a8d1cf3dc2533715e7d9
https://doi.org/10.1007/s10812-005-0120-7
https://doi.org/10.1007/s10812-005-0120-7
Publikováno v:
Journal of Applied Spectroscopy. 71:588-591
The possibility of using experimental and theoretical methods of optical physics to construct structural dynamic models of the lewisite (β-chlorovinyl dichloroarsine) molecule in various media of interest for ecological monitoring is shown.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7cd1672057a371d6a850186d8c36b2b9
https://doi.org/10.1023/b:japs.0000046303.27428.0d
https://doi.org/10.1023/b:japs.0000046303.27428.0d
Publikováno v:
Journal of Structural Chemistry. 38:277-280
The geometrical structure, force fields, and parameters of vibrational-rotational interaction of six-membered azacyclic compounds in the ground and excited states are estimated using the structural dynamic model of a polyatomic molecule.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da4f3911c1785cb72c58d94e5ce7bd1f
https://doi.org/10.1007/bf02762657
https://doi.org/10.1007/bf02762657