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제107회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Relativistic effect modified compound methods: benchmark for group 13 element hydride dimers

등록일
2011년 2월 24일 17시 00분 36초
접수번호
1704
발표코드
Ⅲ-PHYS.P-193 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 <발표Ⅲ>
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
박지영, 박영춘, 이윤섭
KAIST 화학과, Korea
For obtaining the accurate thermo-chemical data while low computational cost is maintained, various compound methods are developed. One of the most famous methods, Gaussian-n set covers most of organic molecules. But relativistic effect correction is not enough on this Gaussian-n set because relativistic effect correction is not strongly required for light elements. Unlike these molecules including light elements, relativistic effect should be mainly considered for describing the molecules including heavy element, Relativistic effect modified compound methods is consisted by optimization step, single point correction step, and higher-level correction step. First, we tested some DFT functions for geometric properties. From the most proper DFT calculated structure, single point correction of polarization, diffuse function, and correlation effect is obtained. Finally, spin-orbit correction is included. For each step, relativistic effect included calculation was compared with not included one.Some test calculations were performed with hydride dimmers of group 13 elements, (GaH)2,(InH)2,and (TlH)2.

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