20.500.12556/RUL-156070 Energija, dolžine vezi in vibracijska nihanja fosfaetina (HCP) Energy, bond lengths and vibrational frequencies of phosphaethyne (HCP) Fosfaetin (po IUPAC metilidinfosfan, HCP) je poznan kot prva odkrita kemijska spojina s trojno vezjo ogljik-fosfor. HCP, fosforjev analog vodikovega cianida (HCN), je zelo reaktiven in nestabilen brezbarven plin, ki spontano in hitro polimerizira pri zelo nizki temperaturi –120 ℃. Molekula je bila odkrita v vesolju leta 2007 z radio teleskopom IRAM 30m na območju supernove IRC +10 216. HCP je linearna molekula z dvema različnima monomernima strukturama: H-C≡P in H-P≡C. V diplomskem delu smo naredili kvantnomehanske izračune energije sistema, vibracijskih nihanj in dolžin vezi HCP. Struktura osnovnega stanja molekule HCP je bila sistematično določena s t. i. metodo “ab initio”. Kvantnomehanski izračuni so bili izvedeni tudi na molekuli HCN, analogu preiskovane molekule. Na koncu smo primerjali izračune obeh molekul. 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. fosfaetin Hartree-Fockova metoda Møller-Plesset perturbacijska metoda astrokemija phosphaethyne Hartree-Fock theory Møller-Plesset perturbation theory astrochemistry true false false Slovenski jezik Angleški jezik Diplomsko delo/naloga 2024-05-07 13:05:00 2024-05-07 13:05:07 2024-05-17 11:31:55 0000-00-00 00:00:00 2024 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 23020 195777795 Tusek_Mirjam_-_Fosfaetin_(HCP)_medzvezdnem_prostoru.pdf Tusek_Mirjam_-_Fosfaetin_(HCP)_medzvezdnem_prostoru.pdf 1 7BC2F4A83A922DB99527A2997461B1C9 0f5ce985d9fee53e09dfb8ca64c8754b64b4d3210ff79fdde5653bf2b53ccb57 ab2b7aef-0c61-11ef-a791-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=183298 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0