CHIN-HUNG LAI2026-10-162026-10-162002-03-15Pure ID: 15111629Pure UUID: ade7aabb-d5d7-4ffc-b742-d8e3695377c510.1016/S0277-5387(01)01021-Xhttps://www.scopus.com/pages/publications/0037088218https://scholars.csmu.edu.tw/handle/123456789/30123Substituent effects on the potential energy surface of XGeAs (X = H, Li, Na, BeH, MgH, BH2, AlH2, CH3, SiH3, NH2, PH2, OH, SH, F, and Cl) were investigated by using B3LYP and CCSD(T) methods. The isomers include structures with formal double (Ge=AsX) and triple (XGe≡As) bonds to germanium-arsenic, so a direct comparison of these types of species is possible. Our model calculations indicate that electropositively substituted Ge=AsX species are thermodynamically and kinetically more stable than their isomeric XGe≡As molecules. Moreover, the theoretical findings suggest that F, OH, NH2, and CH3 substitution prefer to shift the double bond (Ge=AsX) by forming a triple bond (XGe≡As).7enjournal article