Born Oppenheimer Molecular Dynamics calculation of the v_(O-H) IR spectra for acetic acid cyclic dimers

机译：出生的抗替尼默克分子动力学计算乙酸环状二聚体的V_（O-H）IR光谱

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Both ab initio molecular dynamics simulations based on the Born-Oppenheimer approach calculations and a quantum theoretical model are used in order to study the IR spectrum of the acetic acid dimer in the gas phase. The theoretical model is taking into account the strong anharmonic coupling, Davydov coupling, multiple Fermi resonances between the first harmonics of some bending modes and the first excited state of the symmetric combination of the two v_(O-H) modes and the quantum direct and indirect relaxation. The IR spectra obtained from DFT-based molecular dynamics is compared with our theoretical lineshape and with experiment. Note that in a previous work we have shown that our approach reproduces satisfactorily the main futures of the IR experimental lineshapes of the acetic acid dimer [Mohamed el Amine Benmalti, Paul Blaise, H. T. Flakus, Olivier Henri-Rousseau, Chem Phys, 320(2006) 267-274.].

机译：使用基于出生的oppenHeimer方法计算和量子理论模型的AB Initio分子动力学模拟，以研究气相中乙酸二聚体的IR光谱。理论模型考虑了强大的anharmonic耦合，达维Dov耦合，多个Fermi在一些弯曲模式的第一谐波之间的谐振和两个V_（OH）模式的对称组合和量子直接和间接松弛的第一激励状态。将从基于DFT的分子动力学获得的IR光谱与我们的理论厚度和实验进行比较。请注意，在上一项工作中，我们表明我们的方法令人满意地再现醋酸二聚体的IR实验排水平的主要期货[Mohamed El Amine Benmalti，Paul Blaise，HT Flakus，Olivier Henri-Rousseau，Chem Phys，320（2006年）267-274。]。

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《International Conference on Mathematical Modeling in Physical Sciences》|2015年||共5页
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Mohamed El Amine Benmalti; Abdelghani Krallafa; Marie-Pierre Gaigeot;
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1. Car-Parrinello molecular dynamics and density functional theory simulations of infrared spectra for acetic acid monomers and cyclic dimers [J] . Durlak Piotr, Latajka Zdzislaw Chemical Physics Letters . 2009,第4a6期

机译：Car-Parrinello乙酸单体和环状二聚体红外光谱的分子动力学和密度泛函理论模拟
2. Intermolecular potential energy surface of the proton-bound H2O+-He dimer: Ab initio calculations and IR spectra of the O-H stretch vibrations [J] . Roth D., Maier JP., Dopfer O. Physical chemistry chemical physics: PCCP . 2001,第12期

机译：质子结合的H2O + -He二聚体的分子间势能面：O-H拉伸振动的从头算和红外光谱
3. First principles calculation of oxygen K edge absorption spectrum of acetic acid: Relationship between the spectrum and molecular dynamics [J] . Matsui Yoshiki, Mizoguchi Teruyasu Chemical Physics Letters . 2016,第Null期

机译：乙酸的氧K边缘吸收光谱的第一性原理计算：光谱与分子动力学之间的关系
4. Born Oppenheimer Molecular Dynamics calculation of the v_(O-H) IR spectra for acetic acid cyclic dimers [C] . Mohamed El Amine Benmalti, Abdelghani Krallafa, Marie-Pierre Gaigeot International Conference on Mathematical Modeling in Physical Sciences . 2015

机译：出生的抗替尼默克分子动力学计算乙酸环状二聚体的V_（O-H）IR光谱
5. Accurate non -Born -Oppenheimer variational calculations of small molecular systems. [D] . Bubin, Sergiy. 2006

机译：小分子系统的精确非出生奥本海默变分计算。
6. Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method [O] . Guishan Zheng, Anders M. N. Niklasson, Martin Karplus -1

机译：使用密度泛函紧密结合方法耗散Born-Oppenheimer分子动力学的拉格朗日公式
7. A 1 + 2 cycloaddition instead of usual 2 + 3 cycloaddition between the B12N12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations [O] . Parvaneh Pakravan, Seyyed Amir Siadati 2020

机译：A 1 + 2环加成代替通常的2 + 3循环编辑在B12N12簇和甲基甲基甲基之间：潜在的能量表面计算和出生的oppenheimer分子动力学模拟

Born Oppenheimer Molecular Dynamics calculation of the v_(O-H) IR spectra for acetic acid cyclic dimers

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