Nuclear Quantum Effect on the Geometry of NH4+(H2O)

Kuwahata Kazuaki; Tachikawa Masanori

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Nuclear Quantum Effect on the Geometry of NH4+(H2O)

机译：核量子对NH4 +（H2O）的几何效应

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The nuclear quantum effect of a singly hydrated ammonium ion cluster, NH4+(H2O), is investigated using an ab initio on-the-fly path integral molecular dynamics (PIMD) simulation with a BHandHLYP/6-31++G(d,p) level of calculations. Owing to the nuclear quantum effect with a PIMD simulation, the bond length of N-O (R-NO) is shortened and the distribution of the angle of O-N-H-b (theta(ONHb)) is greater. These results indicate that the nuclear quantum effect has two apparent contradictory contributions. One is the strengthening of the hydrogen bond arising from the zero-point energy (ZPE), whereas the other is facilitating the rotation of NH4+ in water owing to a quantum fluctuation.

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《Bulletin of the Chemical Society of Japan》 |2020年第12期|共6页
作者
Kuwahata Kazuaki; Tachikawa Masanori;
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作者单位

Yokohama Natl Univ Hodogaya Ku 9-5 Tokiwadai Yokohama Kanagawa 2408501 Japan;

Yokohama City Univ Kanazawa Ku 22-2 Seto Yokohama Kanagawa 2360027 Japan;

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原文格式 PDF
正文语种 eng
中图分类化学;
关键词
Nuclear quantum effect; Path integral molecular dynamics (PIMD); Ion cluster;

机译：核量子效应;路径整体分子动力学（PIMD）;离子簇;

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2. Solid–Liquid Phase Equilibria of Mn2+,NH4+//SO42–,Cl––H2O and Its Subsystems (Mn2+,NH4+//Cl––H2O, Mn2+//SO42–,Cl––H2O) at T = 303.15 K [J] . Yujia Zhang, Bingjie Yu, Yongsheng Ren Journal of Chemical and Engineering Data: the ACS Journal for Data . 2021,第1期

机译：Mn2 +，NH4 + // SO42-，Cl - H2O及其子系统（Mn2 +，NH4 + // Cl - H2O，Mn2 + // So42-，Cl - H2O）的固体液相平衡为T = 303.15 k
3. Persistence of Dual Free Internal Rotation in NH4+(H2O)center dot Hen=0-3 Ion-Molecule Complexes: Expanding the Case for Quantum Delocalization in He Tagging [J] . Kelleher Patrick J., Johnson Christopher J., Fournier Joseph A., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第18期

机译：NH4 +（H2O）中心点Hen = 0-3离子-分子络合物中双自由内旋的持久性：扩展了He标记中量子离域化的情况
4. U(IV)/Ln(III) mixed site in polymetallic oxalato complexes. Part III: Structure of Na[Yb(C2O4)(2)(H2O)] center dot 3H(2)O and the derived quadratic series (NH4+)(1-x)[Ln(1-x)U(x) (C2O4)(2)(H2O)] center dot (3+x) H2O, Ln = Y, Pr-Sm, Gd, Tb [J] . Chapelet-Arab B, Duvieubourg L, Nowogrocki G, International Journal of Quantum Chemistry . 2006,第12期

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5. User Experiences with Nuclear Physics Calculations on a H2O Metacomputing System and on the BEgrid [C] . P. Hellinckx, K. Vanmechelen, G. Stuer, International Conference on Computational Science(ICCS 2005) pt.2; 20050522-25; Atlanta, GA(US) . 2005

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9. 7-Azaindole and Its Clusters with Ar, CH4, H2O, NH3, and Alcohols: Molecular Geometry and Nature of the First Excited Singlet Electronic State. [R] . Kim, S. K., Bernstein, E. R. 1989

机译：7-azaindole及其与ar，CH4，H2O，NH3和醇的团簇：分子几何和第一激发单重态电子态的性质。

Nuclear Quantum Effect on the Geometry of NH4+(H2O)

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