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001-es BibID:	BIBFORM005778
035-os BibID:	(cikkazonosító)244302 (WoS)000257284000020 (Scopus)46149096967
Első szerző:	Levi, C.
Cím:	An intraline of conical intersections for methylamine / C. Levi, G. J. Halász, Á. Vibók, I. Bar, Y. Zeiri, R. Kosloff, and M. Baer
Dátum:	2008
ISSN:	0021-9606
Megjegyzések:	In this article are considered the conical intersections ci's related to the N-H bond in the methylamine, CH3NH2, molecule. The novel feature that was revealed is that the two lowest states 1A and 1A are coupled by a line of cis located in HC-NHH plane-a line that is formed by moving a single hydrogen on that plane while fixing the six other atoms. The validity of this line was proven first by studying the singularities of the angular nonadiabatic coupling terms and then by revealing the degeneracy points formed by the two interacting adiabatic potential energy surfaces PESs. A theoretical analysis indicated that the line has to be a finite closed line. We also calculated the Berry phase for a contour that surrounds this line and found it to be 3.127 rad, namely, a value reasonably close to. The existence of such lines of cis-instead of isolated cis (as exhibited by other n-atomic n 3 molecules such as HNCO or C2H2 )-may enhance significantly the transition rate from an upper adiabatic state to a lower one. There are also numerical advantages in such situations, that is, if such a line is properly placed in that plane like in the present case the wave-packet treatment of the nuclei can be carried out employing a single diabatic PES instead of having to consider two coupled PESs.
Tárgyszavak:	Természettudományok Fizikai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk
Megjelenés:	The Journal of Chemical Physics. - 128 (2008), 1-6. -
További szerzők:	Halász Gábor J. (1961-) (fizikus) Vibók Ágnes (1962-) (fizikus) Bar, I. Zeiri, Y. Kosloff, R. Baer, Michael
Internet cím:	Intézményi repozitóriumban (DEA) tárolt változat Szerző által megadott URL DOI
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