Lie代数方法在线形三原子分子转动谱计算中的应用
摘要
利用动力学群U1(4) U2(4)的对称性质以及相应的Lie代数给出了描写线形三原子分子振转谱的Hamilton量. 在考虑了振转相互作用后, 所得上述Hamilton量本征值的表达式具有在光谱分析计算中常用的项值方程的形式. 利用此表达式拟合观察线位可以得到分子的振转常数. 作为算例, 对N2O及HCN分子(0200-0110)n2红外跃迁谱带的转动能级进行了拟合分析, 所得均方根误差分别为0.00001和0.0014 cm-1.
出处
《中国科学(B辑)》
CAS
CSCD
北大核心
2001年第5期419-427,共9页
Science in China(Series B)
基金
国家自然科学基金(批准号: 19694033)
山东省自然科学基金(批准号: Y98B08027)资助项目
参考文献19
-
1Iachello F, Levine R D. Algebraicapproach to molecular rotation-vibration spectra, I . Diatomic molecules. J ChemPhys,1982, 77:3046~3055
-
2Iachello F, Oss S. Overtone frequencies and intensities of bent XY2 molecules inthe vibron model. J Mol Spectrosc, 1990,142:85~107
-
3Van Roosmalen O S, Iachello F, Levine R D, et al. Algebraic approach to molecularrotation-vibration spectra. 1. Triatomic molecules. J Chem Phys, 1983, 79:2515~2536
-
4Iachello F, Levine R D. Algebraic approach to molecular rotation-vibration spectra.Iht J Quantum Chem, 1983, 23:1679~1681
-
5Cooper I L, Levine R D. Computed overtone spectra of linear triatomic molecules bydynamical symmetry. J Mol Spectrosc.1991, 148:391~414
-
6Iachello F, Mannini N, Oss S. Quasi-linear four-atomic molecules in the vibronmodel. J Mol Spectrosc, 1992, 156:190~200
-
7Wiesenfeld L. The vibron model for methane: Stretch-bend interactions. J MolSpectrosc, 1997, 184:277~287
-
8Zheng Y, Ding S. Vibrational spectra of HCN and OCS from second-order expansion ofthe U1(4)×U2(4) algebra. Phys Lett A,1999, 256:197~204
-
9Zheng Y, Ding S. Algebraic method for determining the potential energy surface fornonlinear triatomic molecules. Chem Phys. 1999, 247:225~235
-
10Zheng Y, Ding S. Algebraic description of stretching and bending vibrationalspectra of H2O and H2S. J Mol Spectrosc, 2000,201:109~115
二级参考文献7
-
1Amos R D, Handy NC, Green W H, et al. Anharmonic vibrational properties of CH2F2: Acomparison of theory and experiment. J Chem Phys, 1991, 95: 8 323~8 336
-
2Marquardt R, Quack M. The wave packet motino and tintramolecular vibrationalredistribution in CHX3 molecules under infrared multiphonon excition. J ChemPhys, 1991, 95: 4 854~4 876[3]Chen C L, Maessen B, WolfsbergM. Vibrationsl calculations of rotational-vibrational energy levels of water. J Chem Phys,1985, 81: 1 795~1 807
-
3Iachello F, Levine R D. Algebraic approach to molecular rotation-vibrationspectra. Ⅰ. Diatomic molecules. J Chem Phys, 1982, 77: 3 046~3 055
-
4van Roosmalen O S, Iachello F,Levine R D, et al. Algebraic approach to molecular rotation-vibration spectra. Ⅱ.Triatomic molecules. J Chem Phys, 1983, 79: 2 515~2 536
-
5Wybourne B G. Classical Groups for Physicists. New York: John Wiley, 1974. 247~256
-
6Herzberg G. Infraned and RamanSpectra of Polyatomic Molecules. New York: Van Nostrand, 1950. 230~259
-
7Kauppi E, Halonen L. A simple curvilinear internal coordinate model forvibrational energy levels of hydrogen sulfide and sulfur dioxide. J Chem Phys, 1992, 96: 2933
1999-08-02收稿
-
1郑雨军,丁世良.H_2O的高激发态振动能级的李代数计算[J].原子与分子物理学报,1998,0(S1):21-22.
-
2范天佑.Poisson括号方法及其在准晶、液晶和一类软物质中的应用[J].力学学报,2013,45(4):548-559. 被引量:3
-
3冯霞,程小健.应用微扰论计算同核双原子分子非谐振子振转相互作用能及波函数[J].安徽师范大学学报(自然科学版),2000,23(3):227-230.
-
4郑雨军,黄家寅,刘晓茜,丁世良.分子H的李代数展开式中基本力学量的对易关系[J].曲阜师范大学学报(自然科学版),1999,25(1):70-71.
-
5丁世良,冯东太,郑雨军.非线型三原子分子势能面的Lie代数方法[J].原子核物理评论,2002,19(2):103-106.
-
6高铁军,林圣路.用含时微扰理论讨论HCN分子的相于跃迁[J].山东师范大学学报(自然科学版),1995,10(3):267-270.
-
7Joydeep Choudhury,Nirmal Kumar Sarkar,Srinivasa Rao Karumuri,Ramendu Bhattacharjee.Vibrational Spectroscopy of CH/CD Stretches in Propadiene: An Algebraic Approach[J].Chinese Physics Letters,2009,26(2):36-38.
-
8王煜.反比例函数的图象与性质[J].数学大世界(初中版),2009(1):6-7.
-
9张中明,熊烨,林理忠.BS分子α带系A^2Π→X^2Σ^+及γ带系C^2Π→X^2Σ^+法兰克-康登因子的计算[J].光学学报,1998,18(3):286-290. 被引量:1
-
10张中明,熊烨.B_2分子A^3Σ_u^--X^3Σ_g^-带系的Franck-Condon因子计算[J].原子与分子物理学报,1997,14(2):222-225. 被引量:2