12-15 July 2011
Saint George Hotel
Africa/Johannesburg timezone

Density Functional Calculation of Metal Dithizonates

13 Jul 2011, 14:45
15m
Acro4

Acro4

Oral Presentation Track C - Lasers, Optics and Spectroscopy LOS

Speaker

Mr OLUFEMI OPEYEMI OLAOYE (STELLENBOSCH UNIVERSITY)

Description

Understanding molecular dynamics on potential energy surfaces has been at the heart of ultrafast transient absorption in the recent years [Philipp K, etal., 2005],[Karel G, etal., 2008]. Based on the on-going experiment at our ultrafast laboratory, we ran density functional calculations on metal dithizonates, starting with their kernel molecule, formaldimine, to validate what we observe experimentally. This we treated in terms of ground state energy, absorption spectrum, vibrational frequency and potential energy surface using two different softwares: Amsterdam Density Functional (ADF) and Gausian(09). The overall results show that B3LYP functional combined with CEP-31G basis set gave the closest results to the experimentally observed data.

Level (Hons, MSc, <br> &nbsp; PhD, other)? MSc
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)? Yes
Consider for a student <br> &nbsp; award (Yes / No)? Yes

Primary author

Mr OLUFEMI OPEYEMI OLAOYE (STELLENBOSCH UNIVERSITY)

Co-authors

Mr Gurthwin Bosman (STELLENBOSCH UNIVERSITY) Prof. Heinrich Schwoerer (STELLENBOSCH UNIVERSITY)

Presentation Materials

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