Anharmonic Raman spectra in high-pressure ice from ab initio simulations -: art. no. 176401

被引：128

作者：

Putrino, A

Parrinello, M

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] CSCS Swiss Ctr Sci Comp, CH-6928 Manno, Switzerland

[3] ETH Honggerberg HCI, CH-8093 Zurich, Switzerland

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 17期

关键词：

D O I：

10.1103/PhysRevLett.88.176401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We calculate from ab initio molecular dynamics the Raman scattering of high-pressure ice. To this effect we apply a new method based on the Berry phase theory of polarization. Our results are in agreement with recent and difficult experiments and are compatible with a picture in which ice VII is a proton-disordered system and in ice X the hydrogen bond is symmetric.

引用

页码：1764011 / 1764014

页数：4

共 45 条

[11] The low barrier hydrogen bond in enzymatic catalysis [J].