摘要
采用密度泛函理论中B3LYP泛函方法 ,在 6— 3 1G 水平上 ,对GamPn(m +n≤ 5)团簇及其阴离子的几何构型和振动光谱性质进行了研究 .在相同水平下计算了GamP- n(m +n≤ 5)的垂直电离能和GamPn(m +n≤ 5)的绝热电子亲核势 .结果表明 :单线态稳定结构有较高的对称性 。
Using density functional theory associated with the B3LYP method with 6—31G basis set, we have carried out the optimizing calculations of the geometry , electronic state and vibrational frequency for Ga mP - n(m+n≤5) cl usters, moreover, discussed the vertical detachment energy of Ga mP - n and the adiabatic electron affinities of Ga mP n. The results show that the structures with singlet have higher symmetry, while the one with double t has lower symmetry.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2004年第4期1056-1062,共7页
Acta Physica Sinica
基金
山西省自然科学基金 (批准号:2 0 0 1 1 0 1 5)资助的课题~~
