三原子分子振转激发态成簇现象理论研究  

Theoritical Studies of Clustering Rovibrational Energy Levels in the Highly Excited H_2O Molecule

作　　者：谢军楷[1] 谢代前[1] 田安民[1] 鄢国森[1] 

机构地区：[1]四川大学化学系,成都610064

出　　处：《化学学报》1996年第3期261-265,共5页Acta Chimica Sinica

基　　金：国家自然科学基金;高等学校博士点专项基多资助课题.

摘　　要：在只考虑弯曲振动与总角动量的耦合,而冻结伸缩振动的模型下,采用Jacobi多项式作为弯曲振动的基函数,用严格的变分法研究了H_2O分子的振转激发态的成簇现象.本文计算了H_2O分子的振转能级和函数,研究了振动激发态下转动高激发态光谱中出现的成簇态.The clustering of rovibrational energy levels in the highly excited H2O molecule has been investigated by using a variational procedure and the bending - rotation Hamiltion in which the radial cooridates are fixed to their equilibrium values. This clustring effects begins with thecritical value of total angular momentum Jc, which for H2O is 26. The appearance of four -fold clusters of energy levels as consequence of molecular geometry stabilization is predicted. This clustering structure has not been brokendown in the excited vibrational states.

关 键 词：变分法 三原子分子 振转变激发态 成族现象 

分 类 号：O641.121[理学—物理化学]