Testing and Applications of Bonding Density Analysis Method

• Main Authors: Shin-Lung Li, 李欣隆
• Other Authors: Ming-Hsien Lee
• Format: Others
• Language: zh-TW
• Published: 2012
• Online Access: http://ndltd.ncl.edu.tw/handle/48557667135628974880

碩士 === 淡江大學 === 物理學系碩士班 === 100 === The work of this thesis is consist of testing, reporting and help debugging the preliminary implementation of Bonding Density Analysis Tool code that was developed in our research group. In the Tool, Bonding Density Analysis method is used to analyse wavefunctions of molecules and crystals to get chemical bond characteristics, and show the density subsystems in 3D space. From usual total valence electron distribution, one can decompose it into sigma, pi, delta types bonding, anti-bonding and non-bonding electrons densities. If all added back, they will reproduce the original total electron distribution. The tests be conducted in this thesis include atom-domain partitioning, bond-domain partitioning, we also check atomic orbitals and final bonding density results. We confirm that we could always extract bonding and anti-bonding contribution from total electron density unambiguously. Based on our test results, this Analysis Tool is working, when applied on small molecules it can produce results that is in consistence with chemical intuition. Some problems due to inefficient memory allocation were also found and details forwarded to developers of the Tool. I also found a bug in the code related to the handling of crystal unit cell boundary, now the tracing of the source of error has begun, a fix should be available soon.