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학술발표회초록보기

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  • 09월 06일 15시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Relativistic effect modified new composite method

등록일
2013년 9월 5일 16시 54분 24초
접수번호
1449
발표코드
PHYS.P-434 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
10월 16일 (수요일) 16:00~19:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
이윤섭*, 박지영
한국과학기술원(KAIST) 화학과, Korea
For obtaining the accurate thermo-chemical data while low computational cost is maintained, various types of composite methods are developed. Gn1), CBS-n2), MCCM3), Wn4), HEAT5), and ccCA6). Among them Gn theories are implemented in Gaussian program and ccCA theories for organic molecules are implemented in NWChem program. Although they covered most of molecular systems, no one covers molecular level of relativistic effect correction of molecules containing heavy elements. Using couple cluster method with relativistic effects with proper pseudo-potential and basis sets, we suggest new types of composite method. To see the relativistic effect, single point energy terms are separated to basis energy, diffusion effect, polarization effect, and method correlation effect. Using the geometry from relativistic calculation, these four single point energy are calculated in both of relativistic and non-relativistic way. Non-relativistic energy will be corrected by adding spin-orbit effect of energy difference from KRMP2 and MP2. Some test calculations were performed with hydride dimers of group 13 elements, (GaH)2,(InH)2,and (TlH)2.

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