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Application of Lie algebraic method to the calculation of rotational spectra for linear triatomic molecules

Science China Chemistry 2001年第6期44卷 571-581页

作者：孟庆田关大任丁世良 Institute of Theoretical Chemistry Shandong UniversityJinan 250100China Physics Department Shandong Normal UniversityJinan 250014China

The Hamiltonian describing rotational spectra of linear triatomic molecules has been derived by using the dynamical Lie algebra of symmetry group U1(4)?U24. After rovibrational interactions being considered, the eigenvalue expression of the Hamiltonian has the form of term value equation commonly used in spectrum analysis. The molecular rotational constants can be obtained by using the expression and fitting it to the observed lines. As an example, the rotational levels ofv 2 band for transition (0200–0110) of molecules N2O and HCN have been fitted and the fitting root-mean-square errors (RMS) are 0.00001 and 0.0014 cm?1, respectively.

关键词： symmetry group U_(1)(4)■U_(2)(4). Lie algebraic method rovibrational interaction rotational constants

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Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO

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Chinese Journal of Chemical Physics 2020年第1期33卷 65-68页

作者： Jun Li School of Chemistry and Chemical Engineering Chongqing UniversityChongqing 401331China

Criegee intermediates are of signi cance in the atmospheric *** this work,the rovibrational spectra of the simplest deuterated Criegee intermediate,CD2OO,were studied by a vibrational self-consistent eld/virtual con guration interaction(VSCF/VCI)method based on a nine-dimensional accurate potential energy surface and dipole surface for its ground electronic *** calculated fundamental vibrational frequencies and rotational constants are in excellent agreement with the available experimental *** data are useful for further spectroscopic studies of ***,the rotational constants for excited vibrational levels are essential for experimental spectral ***,the infrared intensities from di erent resources,including the current computation,the experiment,and previous calculations at the NEVPT2 and B3LYP levels,deviate signi cantly.

关键词： Criegee intermediates Vibrational spectra rotational constants Multimode calculations Potential energy surface

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Hyperspherical Study of Ne_2Kr and Ne_2Xe Systems

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Wuhan University Journal of Natural Sciences 2012年第4期17卷 315-320页

作者： XIAO Li'e YAO Cui HE Xiaorong HAN Huili College of Physical Science and Technology GuangxiUniversity Nanning 530004 Guangxi China Guangxi Zhuang Autonomous Region Radiation EnvironmentSupervision and Management Station Nanning 530222 GuangxiChina State Key Laboratory of Magnetic Resonance and Atomicand Molecular Physics Wuhan Institute of Physics and MathematicsChinese Academy of Sciences Wuhan 430071 Hubei China

We have calculated the ground state energies and rotational constants for the Ne2 Kr and Ne2 Xe systems, as well as their corresponding isotopes using the hyperspherical method. We used B-splines as basis function to expand channel functions and make the knot distribution of B-splines characterize the behavior of the channel function precisely. As a result, the extremely slow convergence of quantum mechanic calculation for these van der Waals trimers containing heavy element is improved greatly. The convergent rotational constants and the isotope shifts are obtained and compared with other theoretical and experimental values. Our results using newly proposed Tang-Toennies （TT） pair-wise potentials are consistent with that of Ernesti and Hutson’s calculation using HFD-B potentials, and give an improved agreement with experimental data.

关键词： hyperspherical method Tang-Toennies (TT) potential rotational constants B-splines

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