Water pair and three-body potential of spectroscopic quality from ab initio calculations

被引：101

作者：

Groenenboom, GC ^{[1
]}

Mas, EM

Bukowski, R

Szalewicz, K

Wormer, PES

van der Avoird, A

机构：

[1] Univ Nijmegen, NSR Ctr, Inst Theoret Chem, NL-6525 ED Nijmegen, Netherlands

[2] Univ Delaware, Dept Phys & Astron, Newark, DE 19716 USA

[3] Univ Calif Los Alamos Natl Lab, Los Alamos, NM 87545 USA

[4] Univ Warsaw, Dept Chem, Quantum Chem Lab, PL-02093 Warsaw, Poland

来源：

PHYSICAL REVIEW LETTERS | 2000年 / 84卷 / 18期

关键词：

D O I：

10.1103/PhysRevLett.84.4072

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

zWe present the first pair plus three-body potential of water from ab initio calculations that quantitatively reproduces the experimental far-infrared spectra of the water dimer and trimer. The dimer spectrum was obtained from the pair potential through rigorous six-dimensional quantum calculations of the vibration-rotation-tunneling levels. The three-body interactions, together with the pair potential, produce an accurate representation of the hydrogen bond torsional levels of the water trimer.

引用

页码：4072 / 4075

页数：4

共 29 条

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