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JIMP 2 Software as a teaching tool: Understanding orbitals using fenskee-hall method

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2017
bitstream_16592.pdf (535.4Kb)
Authors
Veljković, Dušan
Antonijević, Ivana
Zarić, Snežana D.
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Abstract
Teaching molecular orbital concept to undergraduate students is known to be very challenging; analysis of examination data for undergraduate students reveals that they do not have a clear understanding of the concepts of atomic and molecular orbitals (Tsaparlis, 1997). Understanding of the orbital concept has been subject to considerable debate and research (Barradas-Solas and Sánchez Gómez, 2014). One of teaching strategies to deal with this problem is based on usage of different quantum chemical software to calculate shape, energy and to visualize molecular orbitals. The main downside of this approach is the fact that quantum chemical calculations are often very time-consuming, especially in the case of molecules that contain transition metal atoms. Fenske-Hall method is ab initio method mainly developed for molecular orbitals calculation of transition metal complexes and organometallic compounds (Hall and Fenske, 1972). It was shown that this method is very fast, and very accurate ...(results are similar to the results obtained by more rigorous and more time-consuming DFT methods). Here we present a series of computational laboratory exercises using Fenske-Hall method incorporated in Jimp2 software to calculate and visualize both atomic and molecular orbitals. Students will learn how to calculate energy and visualize molecular orbitals of simple molecules. Exercises provide deeper insight into relationship between atomic and molecular orbitals with special emphasis on calculation of contribution of atomic orbitals in particular molecular orbital. Using results of Fenske-Hall calculations, students will construct molecular-orbital diagrams for simple molecules.

Keywords:
Orbitals / Fenske-Hall method / Jimp 2
Source:
7th EuroVariety - European Variety in University Chemistry Education (University Chemistry Education for the Challenges of Contemporary Society), 28-30 June 2017, Belgrade, 2017, 121-122
Publisher:
  • Serbian Chemical Society, Karnegijeva 4/III, Belgrade, Serbia

ISBN: 978-86-7132-065-8

[ Google Scholar ]
Handle
https://hdl.handle.net/21.15107/rcub_cer_3570
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/3570
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - CONF
AU  - Veljković, Dušan
AU  - Antonijević, Ivana
AU  - Zarić, Snežana D.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3570
AB  - Teaching molecular orbital concept to undergraduate students is known to be very challenging; analysis of examination data for undergraduate students reveals that they do not have a clear understanding of the concepts of atomic and molecular orbitals (Tsaparlis, 1997). Understanding of the orbital concept has been subject to considerable debate and research (Barradas-Solas and Sánchez Gómez, 2014). One of teaching strategies to deal with this problem is based on usage of different quantum chemical software to calculate shape, energy and to visualize molecular orbitals. The main downside of this approach is the fact that quantum chemical calculations are often very
time-consuming, especially in the case of molecules that contain transition metal atoms. Fenske-Hall method is ab initio method mainly developed for molecular orbitals calculation of transition metal complexes and organometallic compounds (Hall and Fenske, 1972). It was shown that this method is very fast, and very accurate (results are similar to the results obtained by more rigorous and more time-consuming DFT methods). Here we present a series of computational laboratory exercises using Fenske-Hall method incorporated in Jimp2 software to calculate and visualize both atomic and molecular orbitals. Students will learn how to calculate energy and visualize molecular orbitals of simple molecules. Exercises provide deeper insight into relationship between atomic and molecular orbitals with special emphasis on calculation of contribution of atomic orbitals
in particular molecular orbital. Using results of Fenske-Hall calculations, students will construct molecular-orbital diagrams for simple molecules.
PB  - Serbian Chemical Society, Karnegijeva 4/III, Belgrade, Serbia
C3  - 7th EuroVariety - European Variety in University Chemistry Education (University Chemistry Education for the Challenges of Contemporary Society), 28-30 June 2017, Belgrade
T1  - JIMP 2 Software as a teaching tool: Understanding orbitals using fenskee-hall method
SP  - 121
EP  - 122
UR  - https://hdl.handle.net/21.15107/rcub_cer_3570
ER  - 
@conference{
author = "Veljković, Dušan and Antonijević, Ivana and Zarić, Snežana D.",
year = "2017",
abstract = "Teaching molecular orbital concept to undergraduate students is known to be very challenging; analysis of examination data for undergraduate students reveals that they do not have a clear understanding of the concepts of atomic and molecular orbitals (Tsaparlis, 1997). Understanding of the orbital concept has been subject to considerable debate and research (Barradas-Solas and Sánchez Gómez, 2014). One of teaching strategies to deal with this problem is based on usage of different quantum chemical software to calculate shape, energy and to visualize molecular orbitals. The main downside of this approach is the fact that quantum chemical calculations are often very
time-consuming, especially in the case of molecules that contain transition metal atoms. Fenske-Hall method is ab initio method mainly developed for molecular orbitals calculation of transition metal complexes and organometallic compounds (Hall and Fenske, 1972). It was shown that this method is very fast, and very accurate (results are similar to the results obtained by more rigorous and more time-consuming DFT methods). Here we present a series of computational laboratory exercises using Fenske-Hall method incorporated in Jimp2 software to calculate and visualize both atomic and molecular orbitals. Students will learn how to calculate energy and visualize molecular orbitals of simple molecules. Exercises provide deeper insight into relationship between atomic and molecular orbitals with special emphasis on calculation of contribution of atomic orbitals
in particular molecular orbital. Using results of Fenske-Hall calculations, students will construct molecular-orbital diagrams for simple molecules.",
publisher = "Serbian Chemical Society, Karnegijeva 4/III, Belgrade, Serbia",
journal = "7th EuroVariety - European Variety in University Chemistry Education (University Chemistry Education for the Challenges of Contemporary Society), 28-30 June 2017, Belgrade",
title = "JIMP 2 Software as a teaching tool: Understanding orbitals using fenskee-hall method",
pages = "121-122",
url = "https://hdl.handle.net/21.15107/rcub_cer_3570"
}
Veljković, D., Antonijević, I.,& Zarić, S. D.. (2017). JIMP 2 Software as a teaching tool: Understanding orbitals using fenskee-hall method. in 7th EuroVariety - European Variety in University Chemistry Education (University Chemistry Education for the Challenges of Contemporary Society), 28-30 June 2017, Belgrade
Serbian Chemical Society, Karnegijeva 4/III, Belgrade, Serbia., 121-122.
https://hdl.handle.net/21.15107/rcub_cer_3570
Veljković D, Antonijević I, Zarić SD. JIMP 2 Software as a teaching tool: Understanding orbitals using fenskee-hall method. in 7th EuroVariety - European Variety in University Chemistry Education (University Chemistry Education for the Challenges of Contemporary Society), 28-30 June 2017, Belgrade. 2017;:121-122.
https://hdl.handle.net/21.15107/rcub_cer_3570 .
Veljković, Dušan, Antonijević, Ivana, Zarić, Snežana D., "JIMP 2 Software as a teaching tool: Understanding orbitals using fenskee-hall method" in 7th EuroVariety - European Variety in University Chemistry Education (University Chemistry Education for the Challenges of Contemporary Society), 28-30 June 2017, Belgrade (2017):121-122,
https://hdl.handle.net/21.15107/rcub_cer_3570 .

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