Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)(32) Cluster: Effects of Electron Correlation

Ninomiya Moeko; Doi Hideo; Matsumoto Yoshiteru; Mochizuki Yuji; Komeiji Yuto

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Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)(32) Cluster: Effects of Electron Correlation

机译：基于AB初始片段分子轨道分子动力学（FMO-MD）模拟（NH3）（32）簇：电子相关的影响

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An isolated cluster of 32 ammonia (NH3) molecules was simulated at 50 and 100K by the ab initio fragment molecular orbital based molecular dynamics (FMO-MD) method to analyze the effect of electron correlation via second-order MollerPlesset perturbation (MP2). Both the energy and force of the system were calculated at the MP2 and Hartree-Fock (HF) levels with the 6-31G** basis set. The radial distribution and angular distribution functions were obtained from the trajectories. A comparison of MP2 and HF suggested that the electroncorrelation effect via MP2 leads to relative condensation through electron delocalization, similar to the case of water. Vibrational spectra were also calculated at both the MP2 and HF levels, and the former gave a more minute split of the higher modes. This again suggested that MP2 better describes the electron delocalization.

机译：通过基于AB初始分子分子轨道分子动力学（FMO-MD）方法在50和100K中模拟了32个氨（NH 3）分子的分离的簇，以通过二阶Mollemerplesset扰动（MP2）分析电子相关性的影响。系统的能量和力在MP2和Hartree-Fock（HF）水平上计算，其中6-31g **基础集。从轨迹获得径向分布和角度分布函数。 MP2和HF的比较表明，通过MP2的电胶合作用效果导致通过电子临床化相对凝结，类似于水的情况。还在MP2和HF水平上计算振动光谱，并且前者在更高模式的较小模式下进行了更微小的分裂。这再次表明MP2更好地描述了电子临床化。

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来源
《Bulletin of the Chemical Society of Japan》 |2020年第4期|共8页
作者
Ninomiya Moeko; Doi Hideo; Matsumoto Yoshiteru; Mochizuki Yuji; Komeiji Yuto;
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作者单位

Rikkyo Univ Fac Sci Dept Chem Toshima Ku 3-34-1 Nishi Ikebukuro Tokyo 1718501 Japan;

Rikkyo Univ Fac Sci Dept Chem Toshima Ku 3-34-1 Nishi Ikebukuro Tokyo 1718501 Japan;

Shizuoka Univ Fac Sci Dept Chem 836 Ohya Suruga Shizuoka 4228529 Japan;

Rikkyo Univ Fac Sci Dept Chem Toshima Ku 3-34-1 Nishi Ikebukuro Tokyo 1718501 Japan;

Natl Inst Adv Ind Sci &

Technol Biomed Res Inst AIST Tsukuba Cent 6 Tsukuba Ibaraki 3058566 Japan;

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原文格式 PDF
正文语种 eng
中图分类化学;
关键词
Ammonia; MP2; Electron correlation;

机译：氨;MP2;电子相关;

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专利

1. Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)(32) Cluster: Effects of Electron Correlation [J] . Ninomiya Moeko, Doi Hideo, Matsumoto Yoshiteru, Bulletin of the Chemical Society of Japan . 2020,第4期

机译：基于AB初始片段分子轨道分子动力学（FMO-MD）模拟（NH3）（32）簇：电子相关的影响
2. Differences in hydration between cis- and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) [J] . Mori H., Hirayama N., Komeiji Y., Computational & theoretical chemistry . 2012,第Null期

机译：顺铂与反铂之间的水合作用差异：从头计算基于分子轨道的分子动力学（FMO-MD）的量子洞察力
3. Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion [J] . Fujiwara T, Mochizuki Y, Komeiji Y, Chemical Physics Letters . 2010,第1a3期

机译：水合Zn（II）离子的基于碎片分子轨道的分子动力学（FMO-MD）模拟
4. AB INITIO ELECTRONIC STRUCTURE AND MOLECULAR DYNAMICS SIMULATIONS OF THE ULTRAFAST ELECTRON INJECTION IN DYE SENSITIZED TiO_2 [C] . Walter R. Duncan, William Stier, Oleg V. Prezhdo Electrochemical Society . 2005

机译：AB Initio电子结构和染料中超速电子注射的电子结构和分子动力学模拟敏化TiO_2
5. I. Investigations on electronic, vibrational, temperature and isotope effects in hydrogen bonded systems. II. Diabatic extensions to quantum wavepacket ab initio molecular dynamics. [D] . LI, Xiaohu. 2010

机译：一，氢键体系中电子，振动，温度和同位素效应的研究。二。糖尿病对量子波包从头算分子动力学的扩展。
6. Meteorite Impact-Induced Rapid NH3 Production on Early Earth: Ab Initio Molecular Dynamics Simulation [O] . Kohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, -1

机译：陨石撞击引起的早期地球上NH3的快速产生：从头算分子动力学模拟
7. Dynamic fragmentation with static fragments (DF/SF) algorithm designed for ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of polypeptides [O] . Yuto Komeiji, Takayuki Fujiwara, Yoshio Okiyama, 2013

机译：具有静态片段（DF / SF）算法的动态碎片（DF / SF）算法，专为 AB InitiO 片段分子分子轨道分子动力学（FMO-MD）模拟的多肽模拟

Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)(32) Cluster: Effects of Electron Correlation

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