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

页码：394 / 403

页数：10

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