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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 73, 1991 - Issue 2
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Original Articles

Ab initio calculation of nuclear motion corrections to the geometries of water, methanol and silanol

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Pages 335-348 | Received 15 Jun 1990, Accepted 18 Dec 1990, Published online: 23 Aug 2006
 

Abstract

Complete sets of harmonic and cubic force constants of water, methanol and silanol are calculated by the ab initio SCF method using double zeta plus polarization type basis sets. Nuclear motion corrections to equilibrium geometries are derived. The OH bonds become longer by about 1·7 pm and the XOH angles wider by about 0·15°. Vibrationally averaged r α and r g structures are calculated which agree with observed data within experimental limits of uncertainty.

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