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Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process
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SYSNO ASEP 0498445 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process Tvůrce(i) Čurík, Roman (UFCH-W) RID, ORCID
Hvizdoš, Dávid (UFCH-W) RID, ORCID
Greene, C. H. (US)Číslo článku 062706 Zdroj.dok. Physical Review A. - : American Physical Society - ISSN 2469-9926
Roč. 98, DEC 2018 (2018)Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova Approximation theory ; Degrees of freedom (mechanics) ; Born-Oppenheimer approximation Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA18-02098S GA ČR - Grantová agentura ČR Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000452949300003 EID SCOPUS 85058662863 DOI 10.1103/PhysRevA.98.062706 Anotace An alternative method is introduced to solve a simple two-dimensional model describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of freedom. The two-dimensional R matrix can be constructed simultaneously on the electronic and nuclear surfaces using all three forms developed previously for electron-atom and electron-molecule collisions. These are the eigenchannel R-matrix form, inversion technique of Nesbet and Robicheaux, and the Wigner-Eisenbud-type form using expansion over the poles of the symmetrized Hamiltonian. The 2D R-matrix method is employed to solve a simple model tailored to describe the dissociative recombination and the vibrational excitation of H2+ cation in the singlet ungerade symmetry 1Σu. These results then serve as a (near-exact) benchmark for the following calculation in which the R-matrix states are replaced by their Born-Oppenheimer approximations. The accuracy of this approach and its correction with the first-order nonadiabatic couplings are discussed. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2019
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