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학술발표회초록보기

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결제문의 member@kcsnet.or.kr

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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Studies of Rydberg states by ECP and CPP methods and comparison with the methods using Rydberg basis functions

등록일
2013년 8월 11일 12시 35분 19초
접수번호
0035
발표코드
PHYS.P-262 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
이천우
아주대학교 화학과, Korea
Recently, we made a lot of calculations of potential energy curves (PECs) of valence and Rydberg states of molecular dimers mad of second-row atoms and diatomic hydride. For the ground and lower-excited states, the multi-reference configuration interaction (MRCI) calculations using CASSCF wavefunctions reproduce experimental PECs obtained by RKR or IPA methods quite well. But, for the highly excited states, strangely the calculated MRCI PECs at the asymptotic range of R where dissociation takes place are lower than the experimental PECs for all second-row elements, which is contradict to the variation theorem that the calculated energies are always higher than the true experimental ones. [This greatly contrasts to the case of diatomic hydrides or dimers made of hydrogen or helium where excellent agreements between theoretical and experimental PECS.] Interestingly, such discrepancies do no appear if the effective core-potentials (ECP) in conjunction with core-polarization potentials (CPP). Can ECP method with CPP provide us the explanation for the contradiction of the theoretical results with the experimental ones ? We report on the progress of studies of Rydberg states by ECP and CPP methods and comparison with the methods using Rydberg basis functions.

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