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Hydrogen bond studies. 71. Ab initio calculation of the vibrational structure and equilibrium geometry in HF−2 and DF−2

✍ Scribed by Jan Almlöf

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
359 KB
Volume
17
Category
Article
ISSN
0009-2614

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✦ Synopsis

MO LCAO SW calcnlations have been performed to invcstigatc the molecular structure and vibrational spectrum of the bifluoridc ion in its normal and deuterated form. The potential energy for nuclear motions has been evaluated = 3 function of the molecular degrees of freedom. tnkhg only iincnr gcometrics into account. The vibrational Schrijdinger equation has been solved by expanding the vibrational part of the to:al wavefunction as a sum of products of linear harmonic-oscillator cigenfunctions.

The calculated properties are in good agreement with cspcrimcnts, and even the minute effects of deuteration arc well reproduced.

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Ab initio molecular orbital calculations have been performed on the ground electronic states of BeF\*, MgFz and CaF,. Minimum energy geometries and vibrational frequencies were calculated at the Hartree-Fock (HF) level using analytical derivative methods. Some account was taken of electron correlati