Phosphaethyne (IUPAC name: methylidynephosphane) is known as the first discovered chemical compound containing a triple bond carbon and phosphorus. Phosphaethyne (HCP), a phosphorus analogue of hydrogen cyanide (HCN), is highly reactive and unstable colourless gas, which spontaneously and rapidly polymerizes at very low temperature –120 ℃ . The molecule was discovered in 2007 with the IRAM 30 m telescope in the infrared carbon star envelope IRC +10 216. HCP is a linear molecule with two different monomeric structure: H-C≡P and H-P≡C.
In this paper, quantum mechanical calculations of the energy of a system, vibrational frequencies and bond lengths of HCP were made. The ground state structure of a HCP molecule was systematically determined using the “ab initio” molecular structure theory. Quantum mechanical calculations were also made for HCN, an analogue of the investigated molecule. Finally, calculated values of both molecules were compared.
|
