Refined vibrational data for H/sub 2/O isolated in D/sub 2/O cubic ice

Journal Article · Thu Feb 02 00:00:00 EST 1984 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j150647a011· OSTI ID:5034527

Bertie, J E; Devlin, J P

There has recently been a rapid and significant advance in the structural and dynamical modeling of the condensed phases of water (Rice, Whalley, and others). To an appreciable extent this advance has depended on the availability of relatively complete vibrational data for the internal modes of ice (H/sub 2/O and D/sub 2/O) as well as for the isotopically decoupled frequencies of D/sub 2/O, HOD, and H/sub 2/O isolated in ice matrices. Of these data the positions of nu/sub 1/ and nu/sub 2/ for H/sub 2/O isolated in D/sub 2/O ice have been assigned with the least confidence. In this work the FT IR data required for the assignment of nu/sub 1/ and nu/sub 2/ of isolated H/sub 2/O have been reevaluated at 90 K in a different spectroscopic laboratory and, also, at a lower temperature (15 K). The reduced temperature and the use of slightly higher dilution ratios have permitted a somewhat clearer observation of the isolated molecule spectrum, but basically the tentative values for nu/sub 1/ and nu/sub 2/ have been affirmed. The suggested values for nu/sub 1/, nu/sub 2/, and nu/sub 3/ are 3215, 1740, and 3262 cm/sup -1/ at 15 K and 3225, 1735, and 3270 cm/sup -1/ at 90 K.

• Research Organization: Univ. of Alberta, Edmonton
• OSTI ID: 5034527
• Journal Information: J. Phys. Chem.; (United States), Vol. 88:3
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HEAVY WATER
ICE
VIBRATIONAL STATES
DATA
WATER
TEMPERATURE DEPENDENCE
ENERGY LEVELS
EXCITED STATES
HYDROGEN COMPOUNDS
INFORMATION
OXYGEN COMPOUNDS
400201* - Chemical & Physicochemical Properties
400202 - Isotope Effects
Isotope Exchange
& Isotope Separation