Calculation of the spectral transition frequencies of matrix-isolated H/sub 2/, D/sub 2/, and HD impurities in solid Kr and Xe under pressure

Journal Article · Thu Mar 12 04:00:00 EST 1987 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100290a066· OSTI ID:6808802

Chandrasekharan, V; Chergui, M; Silvi, B; Etters, R D

The vibrational, rotational, and vibrational-rotational spectra of dilute H/sub 2/, D/sub 2/, and HD molecules matrix-isolated in solid Kr and Xe are calculated at zero temperature and at pressures 0 less than or equal to P less than or equal to 570 kbar. The impurity local mode frequencies are also calculated vs. pressure. It is found that 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 infrared 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. But at higher pressures all modes are strongly blue shifted. The local mode frequencies strongly blue shift for all P > 0.

• Research Organization: Universite Paris Nord, Villetaneuse, France
• OSTI ID: 6808802
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:6; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400202 -- Isotope Effects
Isotope Exchange
& Isotope Separation
DATA
DEUTERIDES
DEUTERIUM
DEUTERIUM COMPOUNDS
ELEMENTS
FLUIDS
GASES
HIGH PRESSURE
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
HYDROGEN ISOTOPES
IMPURITIES
INFORMATION
ISOTOPES
KRYPTON
LIGHT NUCLEI
LOW PRESSURE
MATRIX ISOLATION
MEDIUM PRESSURE
NONMETALS
NUCLEI
NUMERICAL DATA
ODD-ODD NUCLEI
PRESSURE DEPENDENCE
RARE GASES
SPECTRAL SHIFT
STABLE ISOTOPES
THEORETICAL DATA
ULTRALOW TEMPERATURE
VERY HIGH PRESSURE
XENON