Anharmonicity and bond angle of matrix-isolated ozone

Journal Article · Thu Jan 01 04:00:00 EST 1981 · J. Mol. Spectrosc.; (United States)

DOI:https://doi.org/10.1016/0022-2852(81)90353-2· OSTI ID:6199724

Green, D W ^[1]; Ervin, K M

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1. Argonne National Lab., IL

The vibrational frequencies of the six antisymmetric stretching modes of the ozone isotopomers, /sup 16/O/sub 3/, /sup 16/O/sub 2/, /sup 18/O, ..., /sup 18/O/sub 3/, in both Ar and Kr matrices have been measured (+- 0.05 cm/sup -1/). Upper and lower limits to the valence bond angle have been calculated and compared to each other and to the gas-phase bond angle. Derived values of the anharmonicity of the antisymmetric stretching mode (2X/sub 33/ + (1/2)X/sub 13/ + (1/2)X/sub 23/) of O/sub 3/ are -41.65 +- 1.5 cm/sup -1/ in Ar and -44.18 +- 1.5 cm/sup -1/ in Kr. The ozone molecule has very anharmonic antisymmetric vibrations compared with other known molecules. The bond angles of O/sub 3/ in both Ar and Kr, which were derived from measured frequencies including the effects of anharmonicity, agree with one another within the experimental uncertainity (0.4/sup 0/) and these angles are also in agreement with the gas-phase angle, 116.8 +- 0.5/sup 0/. It was concluded that, in general, bond angle determination from the frequencies of antisymmetric stretching modes of isotopomers cannot be done accurately without information about the vibrational anharmonicity. 4 figures, 5 tables.

• OSTI ID: 6199724
• Journal Information: J. Mol. Spectrosc.; (United States), Journal Name: J. Mol. Spectrosc.; (United States) Vol. 88; ISSN JMOSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400600 -- Radiation Chemistry
ARGON
BOND ANGLE
ELECTRON SPIN RESONANCE
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FLUIDS
GASES
KRYPTON
MAGNETIC RESONANCE
MATRICES
NONMETALS
OZONE
RARE GASES
RESONANCE
VIBRATIONAL STATES