12-15 July 2011
Saint George Hotel
Africa/Johannesburg timezone
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Density Functional Calculation of Metal Dithizonates

Presented by Mr. OLUFEMI OPEYEMI OLAOYE on 13 Jul 2011 from 14:45 to 15:00
Type: Oral Presentation
Session: LOS
Track: Track C - Lasers, Optics and Spectroscopy

Content

<p>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, PhD, other)?

MSc

Consider for a student award (Yes / No)?

Yes

Short Paper

Yes

Place

Location:
Room: Acro4


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