Kvantno mehanski izračuni preprostih sistemov

diplomsko delo

Dominik Primožič (Author), Tomaž Urbič (Mentor)

Abstract

Kvantno mehanski izračuni se uporabljajo praktično na vseh področjih kemije, a malokdo ve, kako so izvedeni. Te izračuni omogočajo vpogled v strukturo, reaktivnost, spektroskopske, magnetne in električne lastnosti snovi. Na trgu je veliko programov, ki so preprosti za uporabo, čeprav je njihovo delovanje inherentno kompleksno. V tem delu se podrobneje spustimo v potek kvantnih izračunov. Najprej je podana osnovna potrebna teorija, nato pa je uporabljena v lastnem programu, ki je preprost, a učinkovit. Z narejenim programom smo izračunali energije preprostih molekulskih sistemov z metodo Hartree-Fock in metodo gostotnega funkcionala. Izračunali smo tudi energijske nivoje sistemov, potenciale med elektrone, električne dipolne momente, električne kvadrupolne momente in parcialne naboje. Za vodikovo molekulo je bila izračunana tudi potencialna energijska ploskev z uporabo obeh metod.

Keywords

Hartree-Fock metoda;Møller-Plesset perturbacijska teorija;teorija gostotnega funkcionala;približek lokalne gostote;diplomska dela;

Data

Language:	Slovenian
Year of publishing:	2024
Typology:	2.11 - Undergraduate Thesis
Organization:	UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher:	[D. Primožič]
UDC:	544.18(043.2)
COBISS:	202804739
Views:	66
Downloads:	18
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	English
Secondary title:	Quantum Mechanical Calculations of Simple Systems
Secondary abstract:	Calculations carried out via quantum mechanical framework are used in practically every field of chemistry, but not many know what is behind these computations. This framework allows one to probe molecular structure, chemical reactivity, spectroscopic behaviour, magnetic and electric properties of matter. On the market, there are a lot of programs offering these computations with simple user interfaces, but they are inherently black boxes. In this work the black box has been opened. First with the basic theoretical background and then with a practical implementation that is simple yet effective. The made program was used to calculate the energies of simple systems with the Hartree-Fock method and density functionals method. Energy levels, electron potentials, electric dipole and quadrupole moment, and partial charges were computed. For the hydrogen molecule, the potential energy surface with both methods was computed as well.
Secondary keywords:	Hartree-Fock method;density functional theory;Møller-Plesset perturbation theory;local density approximation;Kvantna kemija;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 (51 str.))
ID:	24518428