Energija, dolžine vezi in vibracijska nihanja fosfaetina (HCP)

diplomsko delo

Mirjam Tušek (Author), Tomaž Urbič (Mentor)

Abstract

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.

Keywords

medzvezdni prostor;fosfaetin;Hartree-Fockova metoda;Møller-Plesset perturbacijska metoda;kvantnomehanski izračuni;diplomska dela;

Data

Language:	Slovenian
Year of publishing:	2024
Typology:	2.11 - Undergraduate Thesis
Organization:	UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher:	[M. Tušek]
UDC:	544.18(043.2)
COBISS:	195777795
Views:	71
Downloads:	17
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	English
Secondary title:	Energy, bond lengths and vibrational frequencies of phosphaethyne (HCP)
Secondary abstract:	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.
Secondary keywords:	phosphaethyne;Hartree-Fock theory;Møller-Plesset perturbation theory;astrochemistry;Kemija vesolja;Kvantna kemija;Fosfor;Univerzitetna in visokošolska dela;
Type (COBISS):	Bachelor thesis/paper
Study programme:	1000373
Embargo end date (OpenAIRE):	1970-01-01
Thesis comment:	Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo, UNI Kemija
Pages:	1 spletni vir (1 datoteka PDF (50 str.))
ID:	23628128