The infrared spectrum of the methylidyne-phosphine dimer, (HCP)2

✍ Scribed by John Simon Craw; Wagner B. de Almeida

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 329 KB
• Volume: 177
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)90077-m

✦ Synopsis

In this paper, we report ab initio geometries, infrared frequencies and intensities for the HCP dimer. Two levels of theory have been used, restricted Hartree-Fock (RHF) and Muller-Plesset second-order perturbation theory (MPZ). Significant reduction of the intermolecular distance is found between the RI-IF and MP2 optimizations. At the MP2 level, only one dimer, the "T" shaped, is found to be a minimum. The infrared frequencies and intensities exhibit the typical characteristics of a weakly interacting system, which along with the MP2 zero-point dissociation energy of -3.5 kJ mol-', classes this dimer as a van der Waals complex.