Zobrazeno 1 - 10
of 1 934
pro vyhledávání: '"Multireference configuration interaction"'
Autor:
Dinkelbach Fabian, Marian Christel M.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 84, Iss 8, Pp 819-836 (2019)
Derivatives of dipole transition moments between spin–orbit coupled (SOC) multireference configuration interaction wave functions have been used in conjunction with vibrational frequencies from density functional theories to compute vibronic S1←S
Externí odkaz:
https://doaj.org/article/a037a04cd97f4baa91fcab7de40664d2
Akademický článek
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Akademický článek
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Akademický článek
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Autor:
Apoorva Upadhyay, Wilfrid Somogyi, Sergei N. Yurchenko, B. D. Cooper, Anna-Maree Syme, Juan C. Zapata Trujillo, Ahmad Y. Adam, Thomas Meltzer, Qianwei Qu, C. Pria Dobney, A. E. Lynas-Gray, Mikhail Semenov, Victoria H. J. Clark, Shaun T. E. Donnelly, Maire N. Gorman, Jonathan Tennyson, Alec Owens, Samuel Wright
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 510:903-919
A new silicon monoxide (28Si16O) line list covering infrared, visible, and ultraviolet regions called SiOUVenIR is presented. This line list extends the infrared EBJT ExoMol line list by including vibronic transitions to the $A\, {}^{1}\Pi$ and $E\,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52d3b3485a9cbc8cf5e3dad5f592700d
https://doi.org/10.1093/mnras/stab3267
https://doi.org/10.1093/mnras/stab3267
Publikováno v:
The Journal of Physical Chemistry A. 125:8933-8941
The atmospheric oxidation mechanisms of reduced sulfur compounds are of great importance in the biogeochemical sulfur cycle. The CH3S radical represents an important intermediate in these oxidation processes. Under atmospheric conditions, CH3S will p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::04cbc1f71ef6a7f5c828bd893eaf2965
https://doi.org/10.1021/acs.jpca.1c06900
https://doi.org/10.1021/acs.jpca.1c06900
Publikováno v:
The Journal of Physical Chemistry A. 125:8777-8790
In this work, radical anion photodetachment photoelectron (PD-PE) spectra of N-methylacridone (NM-AC) and N,N'-dimethyl-trans-quinacridone (NNM-QAC) are presented, from which we derived electron affinities and transition energies from S0 to the lowes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6814f643866fd0d8c58054c5220e558
https://doi.org/10.1021/acs.jpca.1c05098
https://doi.org/10.1021/acs.jpca.1c05098
Autor:
Ezequiel F. V. Leitão, Silmar A. do Monte, Mariana G Bezerra, Railton B. de Andrade, Elizete Ventura
Publikováno v:
The Journal of Physical Chemistry A. 125:8603-8614
The effect of water molecule on the excited states of CH3Cl(H2O), as compared to those of the isolated chloromethane, has been studied at the multireference configuration interaction with singles and doubles (MR-CISD), including extensivity correctio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2165fc32ee68b21ad2777ca9c20828c4
https://doi.org/10.1021/acs.jpca.1c05704
https://doi.org/10.1021/acs.jpca.1c05704
Autor:
Mark R. Hoffmann, Run R. Li
Publikováno v:
The Journal of Physical Chemistry A. 125:8595-8602
The propargyl radical, the most stable isomer of neutral C3H3, is important in combustion reactions, and a number of spectroscopic and reaction dynamics studies have been performed over the years. However, theoretical calculations have never been abl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f852b185dc506b82bdb0f3017e83ddc5
https://doi.org/10.1021/acs.jpca.1c05672
https://doi.org/10.1021/acs.jpca.1c05672
Autor:
Dayou Zhang, Donald G. Truhlar
Publikováno v:
Journal of Chemical Theory and Computation. 17:5733-5744
We analyzed static and dynamic electron correlation by decomposing the total electronic energy of calculations by restricted Hartree-Fock theory, complete active-space self-consistent field (CASSCF) theory, and multireference configuration interactio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03dcaa2bc6b4cb9215f53a6c11b2899c
https://doi.org/10.1021/acs.jctc.1c00679
https://doi.org/10.1021/acs.jctc.1c00679