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Analysis of the intermolecular interactions in the FCN dimer

✍ Scribed by Itai Panas

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
487 KB
Volume
206
Category
Article
ISSN
0009-2614

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✦ Synopsis

The potential energy surfaces of the FCN dlmer at tbe Hartree-Fock and MPZ levels of theory are analyzed in detail in terms of (i) Coulombic multipole-multipole interactions, (ii) a novel Pauli repulsion description and (iii) a novel dispersion intera tion description including corrections for intermolecular overlaps to first order. A single parameter is sufficient to fit the Pauli repulsion description to reproduce the Hartree-Fock potential energy surface. and an additional parameter is required to obtain the surface at the MP2 level oftheory. The study also presents firm support for the so-called counterpoise procedure to correct for the intermolecular superposition error.

πŸ“œ SIMILAR VOLUMES

The intermolecular bending vibrations of
The intermolecular bending vibrations of the hydrogen cyanide dimer
✍ K.W. Jucks; R.E. Miller πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 438 KB

The u, + vi combination band ofthe hydrogen cyanide dimer has been observed under sub-Doppler resolution conditions. This mode corresponds to the simultaneous excitation of one quantum in both the "free" C-H stretch and the vt, bending mode of the dimer. When combined with previous work on the Y, fu