Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O-4

Ramirez-Solis A; Jolibois F; Maron L

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Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O-4

机译：从头开始的分子动力学研究四氧分子O-4的单线态势能表面

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We study the finite temperature dynamical process followed by the D-2d singlet ground state of tetraoxygen, O-4. Born-Oppenheimer ab initio molecular dynamics (AIMD) simulations are done at near-room temperature and at 700 K using a calibrated DFT-based electronic structure description. The vibrational spectra are reported and the lowest vibrational modes are identified, which correlate well with ab initio static predictions. The largest non-harmonic contributions on the spectra are found for the modes involving nu(5)(B-1) and nu(6)(A(1)) quanta. The relative vibrational peak intensities provide valuable information for the identification of this as yet undetected stable polyoxygen species.

机译：我们研究了有限温度动力学过程，随后是D-2d单氧态四氧体O-4的基态。 Born-Oppenheimer从头算分子动力学（AIMD）模拟是在近室温和700 K下使用基于DFT的经过校准的电子结构描述完成的。报告了振动光谱并确定了最低的振动模式，这与从头开始的静态预测很好地相关。对于涉及nu（5）（B-1）和nu（6）（A（1））量子的模，发现谱上最大的非谐波贡献。相对振动峰强度为鉴定这种尚未发现的稳定多氧物质提供了有价值的信息。

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《Chemical Physics Letters》 |2010年第3期|共5页
作者
Ramirez-Solis A; Jolibois F; Maron L;
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正文语种 eng
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structure; identification; intensities;

机译：结构;识别;强度;

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1. Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O-4 [J] . Ramirez-Solis A, Jolibois F, Maron L Chemical Physics Letters . 2010,第1a3期

机译：从头开始的分子动力学研究四氧分子O-4的单线态势能表面
2. The helium-, neon-, and argon-cyclopropane van der Waals complexes; Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics [J] . Thomas Bondo Pedersen, Berta Fernandez The Journal of Chemical Physics . 2001,第18期

机译：氦，氖和氩环丙烷范德华配合物;从头算起的基态分子间势能面和分子间动力学
3. Ab initio molecular dynamics studies on the lowest triplet and singlet potential surfaces of the azide cation: Anharmonic effects on the vibrational spectra of linear and cyclic N-3(+) [J] . Jolibois F, Maron L, Ramirez-Solis A Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2009,第1a3期

机译：叠氮化物阳离子的最低三重态和单重态势能表面的从头算分子动力学研究：线性和环状N-3（+）振动光谱的非谐效应
4. Hel2 Van der Waals Complex: Ab initio Ground and Electronic Excited Potential Surfaces for Studying Dynamics [C] . Rita Prosmiti, Alvaro Valdes, Leonor Garcia-Gutierrez, Computational methods in science and engineering: advances in computational science . 2008

机译：Hel2 Van der Waals复合体：用于研究动力学的从头算地面和电子激发势面
5. Ab initio molecular potential energy surface construction and molecular dynamics simulation for small molecules [D] . Xie, Zhen 2008

机译：小分子从头算分子势能表面的构建和分子动力学模拟
6. Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces [O] . Jon R. Maple, Uri Dinur, Arnold T. Hagler 1988

机译：从头算能量表面推导分子力学和动力学的力场
7. Publisher’s Note: “New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃1A1 and excited C̃1B2(21A′) states of SO2” J. Chem. Phys. 144, 174301 (2016) [O] . Jacek Kłos, Millard H. Alexander, Praveen Kumar, 2016

机译：出版商注：“新的AB Initio绝热势能表面和突出的X1A1和兴奋的C1B2（21A'）状态的突出状态计算”J。化学。物理。 144,174301（2016）

Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O-4

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