The highly excited vibrational states of asymmetric linear tetratomic molecules are studied in the framework of Lie algebra. By using symmetric group U1(4) U2(4) U3(4), we construct the Hamiltonian that includes not o...The highly excited vibrational states of asymmetric linear tetratomic molecules are studied in the framework of Lie algebra. By using symmetric group U1(4) U2(4) U3(4), we construct the Hamiltonian that includes not only Casimir operators but also Majorana operators M12,M13 and M23, which are useful for getting potential energy surface and force constants in Lie algebra method. By Lie algebra treatment, we obtain the eigenvalues of the Hamiltonian, and make the concrete calculation for molecule C2HF.展开更多
The vibrational excitations of bent triatomic molecules are studied by using Lie algebra. The RMS error of fitting 30 spectroscopic data is 1.66 cm-1 for SO2. The results show that the expansion of a molecular algebra...The vibrational excitations of bent triatomic molecules are studied by using Lie algebra. The RMS error of fitting 30 spectroscopic data is 1.66 cm-1 for SO2. The results show that the expansion of a molecular algebraic Hamiltonian can well describe the experimental data. And the total vibrational levels can be calculated using this Hamiltonian. At the same time, the potential energy surface can also be obtained with the algebraic Hamiltonian.展开更多
The highly excited vibrational states of quasi-linear tetraatomic molecule HCNO are studied in the framework of U(4) algebra. By using symmetric group with which the tetraatomic molecules satisfy, we construct the alg...The highly excited vibrational states of quasi-linear tetraatomic molecule HCNO are studied in the framework of U(4) algebra. By using symmetric group with which the tetraatomic molecules satisfy, we construct the algebraic Hamiltonian that not only includes Majorana operator M 12 but also M 13 and M 23 which are very useful for getting potential energy surface and force constants in Lie algebra method. And the eigenvalue of the Hamiltonian are obtained by Lie algebra treatment.展开更多
Triatomic molecular potential energy surfaces (PES) are obtained by using coherent state to take the classical limits of algebraic Hamiltonian. The algebraic Hamiltonian for bent tria-tomic molecules can be obtained u...Triatomic molecular potential energy surfaces (PES) are obtained by using coherent state to take the classical limits of algebraic Hamiltonian. The algebraic Hamiltonian for bent tria-tomic molecules can be obtained using Lie algebraic method (the expansion coefficients are obtained by fitting spectroscopic data). This PES is applied to H2O molecule, and good results are obtained.展开更多
基金the National Natural Science Foundation of China (Grant No. 20173031)the State Key Laboratory of Theoretical and Computational Chemistry of Jilin University at Changchun (Grant No. 9801)the Science Foundation of Shandong Province of China (Grant No.Y98B08027)
文摘The highly excited vibrational states of asymmetric linear tetratomic molecules are studied in the framework of Lie algebra. By using symmetric group U1(4) U2(4) U3(4), we construct the Hamiltonian that includes not only Casimir operators but also Majorana operators M12,M13 and M23, which are useful for getting potential energy surface and force constants in Lie algebra method. By Lie algebra treatment, we obtain the eigenvalues of the Hamiltonian, and make the concrete calculation for molecule C2HF.
文摘The vibrational excitations of bent triatomic molecules are studied by using Lie algebra. The RMS error of fitting 30 spectroscopic data is 1.66 cm-1 for SO2. The results show that the expansion of a molecular algebraic Hamiltonian can well describe the experimental data. And the total vibrational levels can be calculated using this Hamiltonian. At the same time, the potential energy surface can also be obtained with the algebraic Hamiltonian.
文摘The highly excited vibrational states of quasi-linear tetraatomic molecule HCNO are studied in the framework of U(4) algebra. By using symmetric group with which the tetraatomic molecules satisfy, we construct the algebraic Hamiltonian that not only includes Majorana operator M 12 but also M 13 and M 23 which are very useful for getting potential energy surface and force constants in Lie algebra method. And the eigenvalue of the Hamiltonian are obtained by Lie algebra treatment.
文摘Triatomic molecular potential energy surfaces (PES) are obtained by using coherent state to take the classical limits of algebraic Hamiltonian. The algebraic Hamiltonian for bent tria-tomic molecules can be obtained using Lie algebraic method (the expansion coefficients are obtained by fitting spectroscopic data). This PES is applied to H2O molecule, and good results are obtained.
