Calculation of the spectral transition frequencies of matrix-isolated hydrogen, deuterium, and hydrogen deuteride impurities in solid krypton and xenon under pressure
Calculation of the spectral transition frequencies of matrix-isolated hydrogen, deuterium, and hydrogen deuteride impurities in solid krypton and xenon under pressure
复制标题
计算压力下固体氪和氙中基体隔离的氢、氘和氘化氢杂质的光谱跃迁频率
DOI：
10.1021/j100290a066
复制
发表时间：
1987
期刊：
影响因子：
--
通讯作者：
R. Etters
中科院分区：
文献类型：
--
作者：
V. Chandrasekharan;M. Chergui;B. Silvi;R. Etters
dil的振动、转动和振转光谱。计算了在固体Kr和Kr中分离的H2、D2和HD基质。在零温度下压力P = 0-570 kbar。计算了杂质局域模频率。vs.压力。纯振动和转动振动跃迁频率在P = 0时相对于它们的气相值发生强烈的红移，而纯转动跃迁发生微弱的红移。与拉曼和红外结果的一致性一般但不是一致的。随着压力的增加，固体中所有模式的跃迁频率和固体Kr中的一些模式的跃迁频率相对于它们在P = 0的固体中的值发生红移。在较高的压力下，所有模式都强烈蓝移。局部模式频率强烈蓝移所有P > 0。[on Scientists（R）]
The vibrational, rotational, and vibrational-rotational spectra of dil. H2, D2, and HD matrix-isolated in solid Kr and Xe were calcd. at zero temp. and at pressures P = 0-570 kbar. The impurity local mode frequencies were calcd. vs. pressure. The pure vibrational and rotational-vibrational transition frequencies are strongly red shifted in the solid at P = 0 with respect to their gas-phase values, and the pure rotational transitions are weakly red shifted. The agreement with Raman and IR results is generally but not uniformly good. As the pressure is increased, the transition frequencies of all the modes in solid Xe and some in solid Kr red shift with respect to their values in the solid at P = 0. At higher pressures all modes are strongly blueshifted. The local mode frequencies strongly blueshift for all P > 0. [on SciFinder (R)]