In The Shadow of Electrons: Nuclear Quantum Effects in Chemistry

被引:0
作者
Hollas, Daniel [1 ]
Muchova, Eva [1 ]
Slavicek, Petr [1 ,2 ]
机构
[1] Univ Chem & Technol, Dept Phys Chem, Prague, Czech Republic
[2] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, Prague, Czech Republic
来源
CHEMICKE LISTY | 2016年 / 110卷 / 05期
关键词
quantum chemistry; nuclear quantum effects; zero point energy; quantum delocalization; path integral molecular dynamics; vibrational bonding; WATER HEXAMER; DYNAMICS; CLUSTERS; PROTON; CAGE; FLUCTUATIONS; ENHANCEMENT; ISOMERS; ISOTOPE; SURFACE;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
In chemistry, quantum effects are usually attributed to electrons. In this article we show that even nuclear motion frequently exhibits quantum features. We describe both commonly known and a bit unusual phenomena tightly connected to quantum delocalization in the coordinate and momentum space. We also present modern simulation techniques that can adequately describe nuclear quantum effects and the consequences of quantum nature on the structure of liquids. Lastly, we show nuclear quantum effects in electronic spectroscopies.
引用
收藏
页码:394 / 403
页数:10
相关论文
共 67 条
  • [1] Measurement of momentum distribution of light atoms and molecules in condensed matter systems using inelastic neutron scattering
    Andreani, C
    Colognesi, D
    Mayers, J
    Reiter, GF
    Senesi, R
    [J]. ADVANCES IN PHYSICS, 2005, 54 (05) : 377 - 469
  • [2] [Anonymous], CHEM PHYS
  • [3] [Anonymous], 1923, CR HEBD ACAD SCI
  • [4] [Anonymous], PHYS REV
  • [5] [Anonymous], COMPT REND ACAD SCI
  • [6] Reactions that involve tunneling by carbon and the role that calculations have played in their study
    Borden, Weston Thatcher
    [J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2016, 6 (01) : 20 - 46
  • [7] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
    CEPERLEY, DM
    ALDER, BJ
    [J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
  • [8] i-PI: A Python']Python interface for ab initio path integral molecular dynamics simulations
    Ceriotti, Michele
    More, Joshua
    Manolopoulos, David E.
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 2014, 185 (03) : 1019 - 1026
  • [9] Nuclear quantum effects and hydrogen bond fluctuations in water
    Ceriotti, Michele
    Cuny, Jerome
    Parrinello, Michele
    Manolopoulos, David E.
    [J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2013, 110 (39) : 15591 - 15596
  • [10] Accelerating the convergence of path integral dynamics with a generalized Langevin equation
    Ceriotti, Michele
    Manolopoulos, David E.
    Parrinello, Michele
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (08)