121st General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Event Hall
Time 4월 20일 (금요일) 11:00~12:30
Code PHYS.P-70
Subject Ab Initio and DFT Investigation of Alterations of the Singlet–Triplet Gap in Z-NS and Z-SN Isomers (Z= H, F, Cl, Br, CH3, CF3, H2N, F2N, and H2P)
Authors Heehyun Baek, Joonghan Kim*
Department of Chemistry, The Catholic University of Korea, Korea
Abstract High-level ab initio calculations such as the coupled-cluster singles and doubles with perturbative triples (CCSD(T)) were performed to elucidate that the triplet state of F2PNS is the global minimum among the isomers. In addition, CCSD(T) and density functional theory calculations were performed to obtain the energy gaps between singlet and triplet states of Z-NS and Z-SN isomers (Z= H, F, Cl, Br, CH3, CF3, H2N, F2N, and H2P). We clarified the magnitude of the energy gap between singlet and triplet states of Z-NS and Z-SN isomers via molecular orbital analysis.
E-mail gmlgus1116@gmail.com