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제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Implementation of the method of separable solution for Hartree-like equations by Teller and Sahlin's variation method to obtain directly the threshold wavefunctions for Rydberg series nlλ of many electron diatomic molecules

등록일
2019년 1월 12일 11시 09분 33초
접수번호
2749
발표코드
PHYS.P-77 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 19일 (금요일) 11:00~12:30
발표형식
포스터
발표분야
Physical Chemistry
저자 및
공동저자
Chun-Woo Lee
Department of Chemistry, Ajou University, Korea
Unified treatment of molecular photoabsortion and photoionization requires the analytical continuation of quantum defects of bound excited state wavefunctions into the phase shifts in continuum wavefunctions across the threshold. In multichannel quantum defect theory, the energy insensitive nature of quantum defects is utilized to achieve the analytical continuation. In the past, threshold quantum defects are obtained by extrapolating the solutions at highly excited states calculated by the quantum chemical method, which requires a huge number of basis functions and thus computationally very demanding. On the other hand, direct calculation of threshold solutions was attempted long ago by Hellmig for the separable differential equations in spheroidal coordinates in one-electron diatomic molecules. His method, however, cannot be applied to many electron molecules. Teller and Sahlin used variation method to extend the applicability of the method using separable equations in spheroidal coordinates to many electron molecules. The variation equations thus obtained were considered too complicated to solve directly. Fitting to the experimental data was employed, instead. Although this semiempirical method proved rather successful, its application to obtain threshold solutions by Hellmig's method is found to be problematic. I thus resort to the original variation equation. Its implementation turns out to be not impossible although not so simple. Its implementation and application to HeH+ are reported here.

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