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001-es BibID:	BIBFORM085385
035-os BibID:	(cikkazonosító)134109 (WoS)000228390100011 (Scopus)24144432123
Első szerző:	Vibók Ágnes (fizikus)
Cím:	Assigning signs to the electronic nonadiabatic coupling terms: The {H2,O} system as a case study / Ágnes Vibók, Gábor J. Halász, Sándor Suhai, Michael Baer
Dátum:	2005
ISSN:	0021-9606
Megjegyzések:	This paper is devoted to a specific difficulty related to the electronic nonadiabatic coupling terms (NACT), namely, how to determine correctly their signs. It is well known that correct NACTs, including their signs, are crucial for any numerical treatment of the nuclear Schrödinger equation [see, i.e., A. Kuppermaan and R. Abrol, Adv. Chem. Phys. 124, 283 (2003)]. In most cases the derivation of the correct sign of the nonadiabatic coupling matrix (NACM) is done employing various continuity procedures. However, there are cases where these procedures do not suffice and for these cases we suggest to apply an additional procedure based on a mathematical lemma which asserts that the exponentiated line integral which yields the D matrix is invariant with respect to the initial point of the integration [M. Baer, J. Phys. Chem. A 104, 3181 (2000)]. In the numerical study we apply this lemma to determine the signs of the 3?3 NACM elements for the three excited states of the { H2, O} system (some of these NACTs are presented here for the first time). It turns out that the ab initio treatment yields results from which one can form eight different 3?3 NACMs. However the application of this lemma (which does not require any significant additional numerical effort) reduces this number to two. The final selection is done by an enhanced numerical study which requires more accurate calculations.
Tárgyszavak:	Természettudományok Fizikai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk
Megjelenés:	Journal of Chemical Physics. - 122 : 13 (2005), p. 1-8. -
További szerzők:	Halász Gábor J. (1961-) (fizikus) Suhai Sándor Baer, Michael
Pályázati támogatás:	T037994 OTKA M041537 OTKA
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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