Zobrazeno 1 - 10
of 57
pro vyhledávání: '"G. A. Pitsevich"'
Publikováno v:
Journal of the Belarusian State University. Physics. :15-24
The 2D surfaces of potential energy, kinematic coefficients, components of the dipole moment, the heights of potential barriers, the energies of stationary torsional states, and the tunneling frequencies of hydroxyl and methyl groups in the methyl hy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4b37ded5677dd942394fa1c1cce4428
https://doi.org/10.33581/2520-2243-2021-2-15-24
https://doi.org/10.33581/2520-2243-2021-2-15-24
Publikováno v:
The Journal of Physical Chemistry A. 124:8733-8743
Torsional vibrations of a sulfoxylic acid molecule (HOSOH) and its two deuterated isotopologues were analyzed for the first time. Harmonic and anharmonic calculations of the vibrational frequencies of the trans- and cis-conformers were performed. Mor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72a3d5374673ed0076971b97e92d879d
https://doi.org/10.1021/acs.jpca.0c06411
https://doi.org/10.1021/acs.jpca.0c06411
Autor:
A. E. Malevich, I. Yu. Doroshenko, Lars G. M. Pettersson, G. A. Pitsevich, E.N. Kozlovskaya, V. S. Satsunkevich
Publikováno v:
Molecular Crystals and Liquid Crystals. 696:15-28
Structure and spectral characteristics of eight compounds with hydrogen bonds of different strength were calculated at the B3LYP/cc-pVTZ level of theory. A wide range of variation of the hydrogen b...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2e635c83774af01f87c11252713845f
https://doi.org/10.1080/15421406.2020.1731090
https://doi.org/10.1080/15421406.2020.1731090
Publikováno v:
Journal of Molecular Spectroscopy. 360:31-38
Internal rotation of two of hydroxyl groups in a methanediol molecule is analyzed by constructing the 2D surfaces of the potential energy, kinematic coefficients and dipole moment. The molecular characteristics in the nodes of 2D grids with different
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5565601f867868d2dd2e5df64bb1f186
https://doi.org/10.1016/j.jms.2019.04.013
https://doi.org/10.1016/j.jms.2019.04.013
Publikováno v:
Journal of Molecular Liquids. 277:269-279
Effects of the dispersion interactions on the parameters of the water dimer equilibrium configuration and IR spectra are analyzed in the paper. Dimer equilibrium geometry was calculated using a series of the density functionals, both with (B3LYP-D3,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0fe76d25c77af778cf7c2bb05a06662e
https://doi.org/10.1016/j.molliq.2018.12.033
https://doi.org/10.1016/j.molliq.2018.12.033
Autor:
V. Pogorelov, V. Balevicius, G. A. Pitsevich, Valdas Sablinskas, A. E. Malevich, Olena Doroshenko, Alexander A. Kamnev, E.N. Kozlovskaya, I. Yu. Doroshenko
Publikováno v:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 196:406-412
Raman spectra of liquid water and ice were measured at different temperatures. The intensity of the band assigned to bending vibrations of water molecules was observed to decrease at the liquid-to-solid transition, while the Raman line near 2200 cm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::40562af2477e4ed64172b14f494d34e4
https://doi.org/10.1016/j.saa.2018.01.071
https://doi.org/10.1016/j.saa.2018.01.071
Publikováno v:
Journal of Applied Spectroscopy. 84:929-938
Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The correspon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ac2ec96ae39eb48b743c63ee1994227
https://doi.org/10.1007/s10812-018-0567-y
https://doi.org/10.1007/s10812-018-0567-y
Publikováno v:
Low Temperature Physics. 43:1415-1419
IR absorption spectra of methanol isolated in a nitrogen matrix are recorded at temperatures ranging from 9 to 34 K. The changes in the spectra with increasing matrix temperature are analyzed. Based on quantum-chemical calculations of the geometric a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c37d979b7d1b7562ceb8f909a715cdf8
https://doi.org/10.1063/1.5012794
https://doi.org/10.1063/1.5012794
Autor:
A. E. Malevich, V. Balevicius, E.N. Kozlovskaya, I. Doroshenko, E. Shalamberidze, G. A. Pitsevich, V. Pogorelov, V. V. Sapeshko, E. Mahnach
Publikováno v:
Journal of Molecular Structure. 1139:328-332
The structure and frequencies of the protonated water dimer normal vibrations were calculated at the MP4/Aug-cc-pVTZ level of theory. Shared proton stretching vibrations were analyzed by constructing 4D potential energy surface using normal coordinat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfbef2fc5a3e2ecc9da3d89b39052587
https://doi.org/10.1016/j.molstruc.2017.03.022
https://doi.org/10.1016/j.molstruc.2017.03.022
Autor:
Elena Shalamberidze, Valdas Sablinskas, G. A. Pitsevich, Lars G. M. Pettersson, A. E. Malevich, Vytautas Balevicius
Publikováno v:
Molecular Physics. 115:2605-2613
The frequencies and intensities of vibration–rotational transitions of water molecules in an argon matrix were calculated for temperatures of 6 and 30 K. The rigid asymmetric top approximation was used with available literature values of the effect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e3d09463a6a263ada5e6c5a4e1089119
https://doi.org/10.1080/00268976.2017.1338773
https://doi.org/10.1080/00268976.2017.1338773