Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane

Li Jun; Guo Hua

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Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane

机译：二环氧乙烷的全尺寸势能面和Ro-振动能级

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A full-dimensional potential energy surface is developed for dioxirane based on a high-fidelity fit of similar to 46,000 ab initio points at the CCSD(T)-F12a/AVTZ level. The ro-vibrational levels of dioxirane were computed using the MULTIMODE method on this potential energy surface, and the agreement with the available experimental microwave spectrum is quite satisfactory. In addition, dipole moment surfaces have been constructed from ab initio data, and they allow the prediction of the infrared (IR) spectrum.

机译：基于CCSD（T）-F12a / AVTZ级别的近似46,000 ab的高保真度，为二环氧乙烷开发了全尺寸势能面。使用MULTIMODE方法在该势能表面上计算了二环氧乙烷的旋转振动水平，并且与可用的实验微波光谱的一致性非常令人满意。此外，偶极矩表面已经从头算数据中构建出来，它们可以预测红外（IR）光谱。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第19期|共8页
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Li Jun; Guo Hua;
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1. Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane [J] . Li Jun, Guo Hua The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第19期

机译：二环氧乙烷的全尺寸势能面和Ro-振动能级
2. Ab initio ro-vibrational Hamiltonian in irreducible tensor formalism: A method for computing energy levels from potential energy surfaces for symmetric-top molecules [J] . Rey M., Nikitin A.V., Tyuterev V.G. Molecular physics . 2010,第16期

机译：不可约张量形式主义中的从头算起的振动哈密顿量：一种从对称顶分子的势能面计算能级的方法
3. Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H [J] . Furudate Michiko Ahn, Hagebaum-Reignier Denis, Jeung Gwang-Hi Molecules . 2019,第1期

机译：全维AB INITIO潜在能量表面和LI2H的振动能量水平
4. Wave-packet dynamics on the nearly degenerate two adiabatic potential energy surfaces with level crossings [C] . Koyama, T., Takahashi, . 2005

机译：几乎退化的两个绝热势能面上具有能级交叉的波包动力学
5. Quantum and quasiclassical approaches to dynamics of methonium on global full-dimensional potential energy surfaces [D] . Jin, Zhong. 2006

机译：全球全维势能表面上甲基甲基铵动力学的量子和拟汽割方法
6. Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H [O] . Michiko Ahn Furudate, Denis Hagebaum-Reignier, Gwang-Hi Jeung 2019

机译：Li2H的全尺寸从头算起的势能面和振动能级
7. Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H [O] . Michiko Ahn Furudate, Denis Hagebaum-Reignier, Gwang-Hi Jeung 2018

机译：全维AB INITIO潜在能量表面和LI2H的振动能量水平
8. Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1). [R] . Huang, X., Schwenke, D. W., Lee, T. J. 2014

机译：高精度势能面，偶极矩表面，振动能量水平和（32）s（16）O2的红外线列表，最高可达8000 cm（exp -1）。

Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane

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