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제117회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Spin-orbit coupling effect including isomer transformation pathways and orbital properties of Thallium hydride dimers

등록일
2016년 2월 18일 14시 05분 40초
접수번호
1417
발표코드
PHYS.O-6 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
목 10시 : 00분
발표형식
구두발표
발표분야
물리화학 - 일반 구두발표 (General Oral Presentation)
저자 및
공동저자
박지영, 박영춘1, 이윤섭*
한국과학기술원(KAIST) 화학과, Korea
1University of Calgary, Korea
※ 국외소속으로 등록된 저자의 승인여부는 최소 3일이내 발표자 email로 알려드립니다.
승인 1건
Isomerization pathway between TlH dimers, HHTlTl, HTl(µ-H)Tl, HTlTlH, and Tl(µ-H)2Tl, is completely obtained by SO-B3LYP/aug-cc-pVTZ calculations. Because Tl shows large spin-orbit effect, four types of spin-orbit effect implementation steps to composite method scheme is studied for TlH dimer isomerization pathway. In conclusion, SO-DFT structure optimization and zero-point energy correction is recommended. Also, spin-orbit effect can selectively included to through single point energy correction steps or only for high-level correction term. But for InH dimers, SO-DFT geometry optimization is not recommended and for E113H dimers, both of SO-DFT geometry optimization and spin-orbit effect included single point energy calculations should be performed. Dissociation energy of HTl(µ-H)Tl, HTlTlH, and Tl(µ-H)2Tl to TlH monomer is investigated by Gross population analysis. By including spin-orbit coupling, HTTlH bonding becomes tights and HTl(µ-H)Tl and Tl(µ-H)2Tl becomes weaker. Which is successfully explained by p1/2 and p3/2 composition ratio.

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