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| Type |
Poster Presentation |
| Area |
Physical Chemistry |
| Room No. |
Exhibition Hall 2+3 |
| Time |
10월 20일 (금요일) 13:00~14:30 |
| Code |
PHYS.P-77 |
| Subject |
Study of the correlation diagram between united-atom and separated-atom states in HeH+ by the quantum chemical multireference-configuration-interaction (MRCI) method and by the effective potential method in separable spheroidal coordinate systems proposed by Teller and Sahlin |
| Authors |
Chun-Woo Lee
Department of Chemistry, Ajou University, Korea |
| Abstract |
Surprisingly large probabilities of ionization in ion-atom collisions were explained with the promotion model using the correlation diagram between united-atom and separated-atom states by Fano and Lichten. Also correlation diagrams are used to assign molecular Rydberg spectra. Such diagrams were rather qualitatively constructed, in particular by Barat and Lichten, using the one in one-electron diatomic molecules obtained by Morse and Stueckelberg where diabatic and adiabatic potential curves are identical. But for molecular systems with more than one electron, they are nor identical and it becomes clear that only correlation diagrams obtained by using the diatomic potential curves are meaningful. It is not a trivial problem and now it becomes widely known that the fundamental Smith's definition of diabatic states yields physically absurd results. The reason why diabatic and adiabatic curves are the same in one-electron systems is in the separability of Schrödinger equation in spheroidal coordinates. Teller and Sahlin proposed that effective potential method can be devised in Hartree manner in spheroidal coordinates and can thus be used for molecular systems with more than two electrons. Since the states obtained by this method is diabatic, it will be very interesting to compare the diabatic electronic curves obtained by this method and the one obtained by Smith's method with the inclusion of limited number of states to avoid the absurd physical results in the two-electron molecular system, HeH+. |
| E-mail |
clee@ajou.ac.kr |
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120th General Meeting of the KCS