Algebraic force-field Hamiltonian expansion approach to linear polyatomic molecules
Algebraic force-field Hamiltonian expansion approach to linear polyatomic molecules
复制标题
线性多原子分子的代数力场哈密顿展开法
DOI：
10.1063/1.1309525
复制
发表时间：
2000
影响因子：
4.4
通讯作者：
F. Iachello
中科院分区：
文献类型：
--
作者：
T. Sako;D. Aoki;K. Yamanouchi;F. Iachello
最近提出的弯曲三原子分子振动的代数力场哈密顿展开[T。Sako，K. Yamanouchi和F. Iachello，Chem. Phys. Lett. 299，35（1999）]通过引入由酉代数U（3）构造的算子而扩展到线性多原子分子。与传统的力场方法进行了比较，通过拟合的实验振动能级的能量的CO2。结果表明，局域坐标下的代数哈密顿量再现了能级的能量，具有更小的均方根偏差和更快的收敛速度。
The algebraic force-field Hamiltonian expansion recently proposed for vibrations of bent triatomic molecules [T. Sako, K. Yamanouchi, and F. Iachello, Chem. Phys. Lett. 299, 35 (1999)] is extended to linear polyatomic molecules by introducing operators constructed from the unitary algebra U(3). A comparison with the conventional force-field method is made by fitting the experimental vibrational-level energies of CO2. The results show that the algebraic Hamiltonian in local coordinates reproduces the level-energies with a smaller root-mean-square deviation and much faster convergence.