Published 2020
| Version v1
Journal article
Nuclear quantum effect on the geometry of NH4+(H2O)
Creators
- 1. Yokohama National University, Yokohama, Kanagawa (Japan)
- 2. Yokohama City University, Yokohama, Kanagawa (Japan)
Description
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 (RNO) is shortened and the distribution of the angle of O-N-Hb (θONHb) 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. (author)
Availability note (English)
Available from DOI: https://doi.org/10.1246/bcsj.20200120Additional details
Identifiers
Publishing Information
- Journal Title
- Bulletin of the Chemical Society of Japan (Online)
- Journal Volume
- 93
- Journal Issue
- 12
- Journal Page Range
- p. 1558-1563
- ISSN
- 1348-0634
INIS
- Country of Publication
- Japan
- Country of Input or Organization
- Japan
- INIS RN
- 52097600
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; S73: NUCLEAR PHYSICS AND RADIATION PHYSICS;
- Descriptors DEI
- AMMONIA; BOND LENGTHS; COMPUTERIZED SIMULATION; DISSOCIATION; HYDROGEN; ION PAIRS; MOLECULAR DYNAMICS METHOD; QUANTUM MECHANICS
- Descriptors DEC
- CALCULATION METHODS; DIMENSIONS; ELEMENTS; HYDRIDES; HYDROGEN COMPOUNDS; LENGTH; MECHANICS; NITROGEN COMPOUNDS; NITROGEN HYDRIDES; NONMETALS; SIMULATION
Optional Information
- Notes
- 38 refs., 6 figs., 1 tab.