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제108회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Compound methods including relativistic effect

2011년 8월 5일 15시 21분 41초
Ⅲ-PHYS.P-51 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
금 <발표Ⅲ>
저자 및
박지영, 박영춘, 이윤섭
KAIST 화학과, Korea
Some of target systems in computational chemistry relatively large molecules with heavy atoms and obtaining thermo-chemical accuracy while maintaining low computational cost for those systems is still quite challenging. Partial solution for those problems are compound methods. One of the methods is Gaussian-n set series, which were developed for light element and mainly used for organic molecules. These series of theories separately estimate correlation effect term, polarization term, diffused function term, and simple spin-orbit correction term, followed by summing these terms to obtain the total energy. These divided and separate calculations significantly reduce total calculation time compared with the accurate calculation with a very large basis set and high level of theory. We are developing the new compound method including more extensive relativistic effect, which would be more suitable for molecules containing heavy elements. As heavy elements show large relativistic effects, relativistic effects are better present at all steps. In order to test this hypothesis, we investigate two sets of compound method: one of them is including relativistic effect in every step and the other including relativistic effect only in the final step. Sample molecules are the hydride dimers of group 13 elements, (GaH)2,(InH)2,and (TlH)2.