The charge transfer (CT) excitation energy calculations of H2N-(CH=CH)3-X and the H2N-H.....H-X structures with the various electron acceptors (-X) were performed with comparing the accuracy of various calculation methods, such as B3LYP, long-range corrected (LC)-BLYP, and EOM-CCSD. Both intra-molecular and inter-molecular systems showed a tendency for CT excitation energy to decrease as the electronic accepting property increases, and LC-BLYP showed the best accuracy in both inter- and intra-molecular CT excitation energy. In this study, it was confirmed that unexpectedly larger range separation parameter(μ) values of LC-BLYP showed better results of CT excitation energy.

요 약
Abstract
1. 서 론
2. 이 론
3. 계산방법
4. 결과 및 고찰
5. 결 론
References

• 배한석(대구대학교 화학교육과) | Han-Seok Bae (Department of Chemistry Education Daegu University)
• 송종원(대구대학교 화학교육과) | Jong-Won Song (Department of Chemistry Education Daegu University) Corresponding author