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Determination of the structural parameters for the van der Waals complexes between N2 and ClF molecules

✍ Scribed by Wagner B. De Almeida; David A. Baker; Alan Hinchliffe

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
239 KB
Volume
194
Category
Article
ISSN
0009-2614

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✦ Synopsis

The molecular structure of the weakly bound binary complexes between the N2 and CIF monomeric species have been calculated with the ab initio MO method including electron correlation effects at the second-order Meller-Plesset perturbation theory level employing the STO/6-31 + G* basis set. Geometrical parameters, rotational constants and stabilization energies along with the corresponding zero-point vibrational energy corrections are given. The harmonic frequency analysis at the MP2/6-31 + G* level predicted the existence of four distinct true minimum-energy structures that comprise linear, T-shaped and parallel configurations.

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