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Computational Chemistry Using Modern Electronic Structure Methods

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Robert Withnall

Wolfson Centre for Materials Processing, Brunel University, Uxbridge, Middlesex UB8 3PH, United Kingdom

Babur Z. Chowdhry

Vibrational Spectroscopy Centre, School of Science, University of Greenwich, Medway Campus, Pembroke, Kent ME4 4TB, United Kingdom

Stephen Bell and Trevor J. Dines

Division of Electronic Engineering and Physics, University of Dundee, Dundee DD1 4HN, United Kingdom

J. Chem. Educ., 2007, 84 (8), p 1364

DOI: 10.1021/ed084p1364

Publication Date (Web): August 1, 2007

Abstract

In this article we provide a concise introduction to modern quantum chemical methods for molecular modeling and the calculation of molecular properties. We show that ab initio methods, which include treatment of electron correlation, lead to calculations of molecular geometries and spectroscopic properties that are very close to experimental data. The required input for an electronic structure calculation is discussed in detail, in particular how atomic orbitals may be represented by Gaussian basis functions and how the molecular geometry can be represented by the Z-matrix method. The results of some calculations on simple molecules are presented, enabling a comparison to be made between three popular methods, with various basis sets, and experimental data.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Laboratory Instruction

Keywords (Feature):

Advanced Chemistry Classroom and Laboratory

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Computational Chemistry

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This article has been cited by 2 ACS Journal articles (2 most recent appear below).

Using a Combination of Experimental and Computational Methods To Explore the Impact of Metal Identity and Ligand Field Strength on the Electronic Structure of Metal Ions
Naomi C. Pernicone, Jacob B. Geri, and John T. York
Journal of Chemical Education2011 Article ASAP
- Using a Combination of Experimental and Computational Methods To Explore the Impact of Metal Identity and Ligand Field Strength on the Electronic Structure of Metal Ions
  Naomi C. Pernicone, Jacob B. Geri, and John T. York
  Journal of Chemical Education2011 Article ASAP
  In this exercise, students apply a combination of techniques to investigate the impact of metal identity and ligand field strength on the spin states of three d5 transition-metal complexes: Fe(acac)3, K3[Fe(CN)6], and Ru(acac)3, where acac– is ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
Regiochemistry of Poly(3-hexylthiophene): Synthesis and Investigation of a Conducting Polymer
Ted M. Pappenfus, David L. Hermanson, Stuart G. Kohl, Jacob H. Melby, Laura M. Thoma and Nancy E. Carpenter, Demetrio A. da Silva Filho and Jean-Luc Bredas
Journal of Chemical Education2010 87 (5), 522-525
- Regiochemistry of Poly(3-hexylthiophene): Synthesis and Investigation of a Conducting Polymer
  Ted M. Pappenfus, David L. Hermanson, Stuart G. Kohl, Jacob H. Melby, Laura M. Thoma and Nancy E. Carpenter, Demetrio A. da Silva Filho and Jean-Luc Bredas
  Journal of Chemical Education2010 87 (5), 522-525
  A series of experiments for undergraduate laboratory courses (e.g., organic, polymer, inorganic) have been developed. These experiments focus on understanding the regiochemistry of the conducting polymer poly(3-hexylthiophene) (P3HT). The substitution ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links