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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-76 |
| Subject |
Interpretations of behaviors of electronic/potential energy curves of highly excited Rydberg states of diatomic molecules in terms of generalized momenta in spheroidal (elliptical) coordinate systems by Gershtein et al's WKB method |
| Authors |
Chun-Woo Lee
Department of Chemistry, Ajou University, Korea |
| Abstract |
Highly accurate quantum chemistry calculations of highly excited Rydberg states are possible and have been routinely performed. They have been used to assign observed spectra of highly excited Rydberg states, usually with the united-atom designation. Such an assignment is sometimes ambiguous and undergoes reassignment several times, which derives from the lack in our knowledge on molecular Rydberg series. Calculation of quantum defect curves (QDCs) may resolve the ambiguity. The QDCs of several diatomic molecules have been calculated. Although they help us to identify Rydberg series, it becomes clear that currently there is no guiding principle for the assignment of Rydberg series, in particular, at the important chemical bonding region, for diatomic molecules with more than 4 electrons. The only guiding principle obtained from the study of one-electron diatomic molecules is the one applicable only in the region where core-splitting field is dominant. For this case, the semiclassical method by Hellmig long ago provides the satisfactory semi-quantitative theory. But his method has a fundamental singularity problem which was avoided with introduction of an arbitrary constant. The general theory for avoiding singularity problem was devised by Gershtein et al. I want use this method to replace Hellmig's method to handle the behaviors of Rydberg series. |
| E-mail |
clee@ajou.ac.kr |
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120th General Meeting of the KCS