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An ab initio calculation of symmetric bending and stretching vibrational states of the H3O+ and D3O+ ions

✍ Scribed by Norihiro Shida; Kiyoshi Tanaka; Kimio Ohno

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
303 KB
Volume
104
Category
Article
ISSN
0009-2614

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✦ Synopsis

Calculations are reported for the symmetric bending and stretching vibrational states of H30f and D30' including coupling between these two modes. The calculations were carried out by using a potential surface calculated by the SCT Cl method and expressed in terms of symmetric internal coordinates_ The transition energy of the uz(l--03 inversion mode is found to be 985 cm-', which is comparable to the experimental value of 954.417 cm-l observed by Haese and Oks.

The calculated inversion doubling of the lowest state is 51 cm-'.

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