Semiclassical basis sets for the computation of molecular vibrational states

Revuelta F.; Vergini E.; Benito R. M.; Borondo F.

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Semiclassical basis sets for the computation of molecular vibrational states

机译：用于计算分子振动状态的半导体基集

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In this paper, we extend a method recently reported [F. Revuelta et al., Phys. Rev. E 87, 042921 (2013)] for the calculation of the eigenstates of classically highly chaotic systems to cases of mixed dynamics, i.e., those presenting regular and irregular motions at the same energy. The efficiency of the method, which is based on the use of a semiclassical basis set of localized wave functions, is demonstrated by applying it to the determination of the vibrational states of a realistic molecular system, namely, the LiCN molecule. Published by AIP Publishing.

机译：在本文中，我们延伸了最近报告的方法[F. Revuelta等人。，phy。 Rev.E 87,042921（2013）]为了计算典型高混沌系统的特征，即混合动力学的情况，即在同一能量下呈现规律和不规则运动的情况。通过将其施加到实际分子系统的振动状态，即LICN分子来证明，基于使用半定读局部波函数的方法的方法的效率。通过AIP发布发布。

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《The Journal of Chemical Physics》 |2017年第1期|共14页
作者
Revuelta F.; Vergini E.; Benito R. M.; Borondo F.;
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作者单位

Univ Politecn Madrid Grp Sistemas Complejos Escuela Tecn Super Ingn Agron Alimentaria &

Biosi E-28040 Madrid Spain;

Comis Nacl Energia Atom Dept Fis Av Libertador 8250 RA-1429 Buenos Aires DF Argentina;

Univ Politecn Madrid Grp Sistemas Complejos Escuela Tecn Super Ingn Agron Alimentaria &

Biosi E-28040 Madrid Spain;

Inst Ciencias Matemat ICMAT Madrid 28049 Spain;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Semiclassical basis sets for the computation of molecular vibrational states [J] . Revuelta F., Vergini E., Benito R. M., The Journal of Chemical Physics . 2017,第1期

机译：用于计算分子振动状态的半导体基集
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4. Computational methods for analyzing the intermolecular resonant vibrational interactions in liquids and the noncoincidence effect of vibrational spectra [C] . Hajime Torii NATO Advanced Study Indtitute on Novel Approaches to the Structure and Dynamics Of Liquids :Experiments, Theories and Simulations . 2004

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5. Vibrational wave packets: Molecular state reconstruction in the gas phase and mixed quantum/semiclassical descriptions of small-molecule dynamics in low-temperature solid media. [D] . Chapman, Craig Thomas. 2010

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6. Interactive association between processing induced molecular structure changes and nutrient delivery on a molecular basis revealed by cutting-edge vibrational biomolecular spectroscopy [O] . Aya Ismael, Victor Hugo Guevara-Oquendo, Basim Refat, 2019

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7. Semiclassical basis sets for the computation of molecular vibrational states [O] . Revuelta, F., Vergini, E., Benito, R.M., 2017

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Semiclassical basis sets for the computation of molecular vibrational states

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