Zobrazeno 1 - 10
of 404
pro vyhledávání: '"Mitrushchenkov A"'
Autor:
Batrakov, Kirill, Yurchenko, Sergei N., Owens, Alec, Tennyson, Jonathan, Mitrushchenkov, Alexander, Ross, Amanda J., Crozet, Patrick, Pashov, Asen
New line lists for four isotopologues of nickel monohydride, $^{58}$NiH, $^{60}$NiH, $^{62}$NiH, and $^{58}$NiD are presented covering the wavenumber range $<10000$ cm$^{-1}$ ($\lambda > 1$ $\mu$m), $J$ up to 37.5 for transitions within and between t
Externí odkaz:
http://arxiv.org/abs/2410.16575
We present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods are based on the utilization of Lagrange multipliers: i) one method use
Externí odkaz:
http://arxiv.org/abs/2403.08574
Autor:
Owens, Alec, Wright, Sam O. M., Pavlenko, Yakiv, Mitrushchenkov, Alexander, Koput, Jacek, Yurchenko, Sergei N., Tennyson, Jonathan
A new molecular line list for lithium hydroxide ($^{7}$Li$^{16}$O$^{1}$H) covering wavelengths $\lambda > 1 \mu$m (the 0-10000 cm$^{-1}$ range) is presented. The OYT7 line list contains over 331 million transitions between rotation-vibration energy l
Externí odkaz:
http://arxiv.org/abs/2308.03941
Publikováno v:
Mon. Not. R. astr. Soc., 516, 3995-4002 (2022)
Any future detection of the calcium monohydroxide radical (CaOH) in stellar and exoplanetary atmospheres will rely on accurate molecular opacity data. Here, we present the first comprehensive molecular line list of CaOH covering the \A--\X\ rotation-
Externí odkaz:
http://arxiv.org/abs/2210.12480
Autor:
Owens, Alec, Clark, Victoria H. J., Mitrushchenkov, Alexander, Yurchenko, Sergei N., Tennyson, Jonathan
Publikováno v:
J. Chem. Phys. 154, 234302 (2021)
The rovibronic (rotation-vibration-electronic) spectrum of the calcium monohydroxide radical (CaOH) is of interest to studies of exoplanet atmospheres and ultracold molecules. Here, we theoretically investigate the $\tilde{A}\,^2\Pi$--$\tilde{X}\,^2\
Externí odkaz:
http://arxiv.org/abs/2107.11166
Akademický článek
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Autor:
Bogdanov, Nikolay A., Bisogni, Valentina, Kraus, Roberto, Monney, Claude, Zhou, Kejin, Schmitt, Thorsten, Geck, Jochen, Mitrushchenkov, Alexander O., Stoll, Hermann, Brink, Jeroen van den, Hozoi, Liviu
In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio computationa
Externí odkaz:
http://arxiv.org/abs/1611.03693
Autor:
Babkevich, P., Katukuri, Vamshi M., Fåk, B., Rols, S., Fennell, T., Pajić, D., Tanaka, H., Pardini, T., Singh, R. R. P., Mitrushchenkov, A., Yazyev, O. V., Rønnow, H. M.
Publikováno v:
Phys. Rev. Lett. 117, 237203 (2016)
Sr$_2$CuTeO$_6$ presents an opportunity for exploring low-dimensional magnetism on a square lattice of $S=1/2$ Cu$^{2+}$ ions. We employ ab initio multi-reference configuration interaction calculations to unravel the Cu$^{2+}$ electronic structure an
Externí odkaz:
http://arxiv.org/abs/1605.09714
Publikováno v:
Journal of Chemical Theory & Computation; 07/09/2024, Vol. 20 Issue 13, p5643-5654, 12p
Autor:
Stoyanova, Alexandrina, Mitrushchenkov, Alexander O., Hozoi, Liviu, Stoll, Hermann, Fulde, Peter
The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the correlation hole around a bare particle. Short-range correlations are in
Externí odkaz:
http://arxiv.org/abs/1402.4962