摘要
在QCISD/6311++G水平上,优化出S3分子的稳定构型有C2v、D3h,且基态为C2v构型,属X1A1态,平衡核间距r12=1.94,键角∠321=117.2°,离解能为De=4.7668eV。并得到基态谐振频率ν1(a1)=574cm-1,ν2(a1)=265cm-1,ν3(b2)=646cm-1。同时用UMP2/6311++G方法算出S3分子可能的激发态有1A2,1B2,3A2,3B1和3B2。
Using Gaussian 94 program with QCISD/6 311++G method equilibrium structures of the S 3 sysytem has been optimized to be C 2v and D 3h . Ground state is C 2v ( 1A 1),R SS =1.94?, ∠321=117.2°, dissociation energy D e=4.7668 eV, harmonic frequencies ν 1(a 1) =574 cm -1 , ν 2(a 1) =265 cm -1 , ν 3(a 2) =646 cm -1 . At same time, using Gaussiang 94 program with UMP2/6 311++G ** method the excited states have be computed to be 1A 2, 3A 2, 1B 2, 3B 2 and 3B 2 .
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1999年第4期482-486,共5页
Journal of Atomic and Molecular Physics
基金
中物院基金!资助
批准号 :980 4 47
关键词
S3分子
谐振频率
激发态
极化函数
离解极限
S_3
ab initio calculation
harmonic frequencies
dissociation limit
polarization function
