An Ab initio Investigation of Pyrene Electronic Structure
Yazarlar (1)
| Makale Türü | Özgün Makale (Diğer hakemli ulusal dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Physical and Theoretical Chemistry | ||
| Dergi ISSN | 1735-2126 | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 11-2008 |
| Cilt / Sayı / Sayfa | 5 / 3 / 121–127 | DOI | – |
| Makale Linki | https://scholar.google.com/scholar?cluster=11676186904561283340&hl=en&oi=scholarr | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an investigation of the electronic structure of Pyrene by use of differentmodel chemistries. We also made a comparison between different model chemistries. Linearrelationship between the energy and Z-matrix of the structure were found. The energy diagramsvs. the number of primitive Gaussian wave functions and vs. distance matrix shows the energyvariations in model chemistries HF/6-31G*, HF/6-31++G**, MP2/6-31G, MP2/6-31++G**,BLYP/6-31G, BLYP/6-31++G**, B3LYP/6-31G and B3LYP6-31-HEG**, as well … |
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