Spectroscopic studies of the phase transition in ammonia borane:: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88 to 330 K

被引：100

作者：

Hess, Nancy J. ^{[1
]}

Bowden, Mark E. ^{[2
]}

Parvanov, Vencislav M. ^{[1
]}

Mundy, Chris ^{[1
]}

Kathmann, Shawn M. ^{[1
]}

Schenter, Gregory K. ^{[1
]}

Autrey, Tom ^{[1
]}

机构：

[1] Pacific NW Natl Lab, Richland, WA 99354 USA

[2] Ind Res Ltd, Lower Hutt 6009, New Zealand

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 03期

关键词：

D O I：

10.1063/1.2820768

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Raman spectra of single crystal ammonia borane, NH(3)BH(3), were recorded as a function of temperature from 88 to 300 K using Raman microscopy and a variable temperature stage. The orthorhombic to orientationally disordered tetragonal phase transition at 225 K was clearly evident from the decrease in the number of vibrational modes. However, some of the modes in the orthorhombic phase appeared to merge 10-12 K below the phase transition perhaps suggesting the presence of an intermediate phase. Factor group analysis of vibrational spectra for both orthorhombic and tetragonal phase is provided. In addition, electronic structure calculations are used to assist in the interpretation and assignment of the normal modes. (C) 2008 American Institute of Physics.

引用

页数：11

共 24 条

[1] The inelastic neutron scattering spectrum of H3B:NH3 and the reproduction of its solid-state features by periodic DFT [J].