On-the-Fly ab lnitio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia

Wehrle Marius; Oberli Solene; Vanicek Jiri

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On-the-Fly ab lnitio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia

机译：活泼的原子的半经典动力学：氨的吸收和光电子能谱

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We investigate the performance of on-the-fly ab initio (OTF-AI) semiclassical dynamics combined with the thawed Gaussian approximation (TGA) for computing vibrationally resolved absorption and photoelectron spectra. Ammonia is: used as a prototype of floppy molecules, whose potential energy surfaces display Strong anharmonicity. We show that despite complications due to the presence of large amplitude motion,. the main features of the spectra are captured by the OTF-AI-TGA, which-by definition-does not require any a priori knowledge of the potential energy surface. Moreover, the computed spectra are significantly better than those based on the popular global harmonic approximation. Finally, we probe the limit of the TGA to describe higher-resolution spectra, where long time dynamics is required.

机译：我们研究了动态的从头算（OTF-AI）半经典动力学与解冻的高斯近似（TGA）相结合的性能，以计算振动分辨吸收和光电子光谱。氨是：用作软盘分子的原型，其势能表面显示强非谐性。我们显示，尽管由于存在大幅度运动而导致并发症，光谱的主要特征是由OTF-AI-TGA捕获的，根据定义，它不需要任何关于势能面的先验知识。此外，所计算的频谱明显优于基于流行的全局谐波近似的频谱。最后，我们探究了TGA的局限性，以描述需要长时间动态的高分辨率光谱。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2015年第22期|共6页
作者
Wehrle Marius; Oberli Solene; Vanicek Jiri;
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1. On-the-Fly ab lnitio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia [J] . Wehrle Marius, Oberli Solene, Vanicek Jiri The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第22期

机译：活泼的原子的半经典动力学：氨的吸收和光电子能谱
2. Efficient on-the-fly ab initio semiclassical method for computing time-resolved nonadiabatic electronic spectra with surface hopping or Ehrenfest dynamics [J] . Tomá? Zimmermann, Ji?í Vaní?ek The Journal of Chemical Physics . 2014,第13期

机译：高效的从头算半经典方法，用于计算具有表面跳变或埃伦菲斯特动力学的时间分辨非绝热电子光谱
3. APS -APS March Meeting 2017 - Event - On-the-fly ab initio semiclassical dynamics for computing vibrationally resolved electronic spectra [J] . Jiri Vanicek, Marius Wehrle, Miroslav Sulc, Bulletin of the American Physical Society . 2017,第4期

机译：APS -APS 3月会议2017年 - 事件 - 用于计算振动解决电子光谱的基于AB Initio SemalLassical动态
4. Quantum corrections to a semiclassical approximation for describingvibration-rotation spectra of nonrigid molecules: the example of an asymmetrictop, [C] . A.S. Skalozub, Ukrainian State Univ. of Chemical Technology, Dnepropetrovsk, 12th Symposium and School on High-Resolution Molecular Spectroscopy . 1997

机译：用于描述非刚性分子振动-旋转光谱的半经典近似的量子校正：不对称顶的示例，
5. High-resolution laser photoelectron spectra and ultrafast dynamics of jet-cooled gas phase molecules. [D] . Song, Xinbei. 1994

机译：喷射冷却气相分子的高分辨率激光光电子能谱和超快动力学。
6. On-the-Fly ab Initio Semiclassical Calculation ofGlycine Vibrational Spectrum [O] . Fabio Gabas, Riccardo Conte, Michele Ceotto, -1

机译：即时的从头算起半经典计算甘氨酸振动光谱
7. On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation [O] . -1

机译：在坦核近似之外的多元素分子的吸收光谱的现对飞行初始评价

On-the-Fly ab lnitio Semiclassical Dynamics of Floppy Molecules: Absorption and Photoelectron Spectra of Ammonia

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