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ABSTRACT: <br /> <br /> <br /> An observation has been conducted on calculating electronic energy structure of DR 1 molecule with SCF formulation using MNDO model. Geometry optimization which performed based on minimization of its heat of formation yields more stable molecule stru...
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| Format: | Theses |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/9306 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | ABSTRACT: <br />
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An observation has been conducted on calculating electronic energy structure of DR 1 molecule with SCF formulation using MNDO model. Geometry optimization which performed based on minimization of its heat of formation yields more stable molecule structure parameters. Furthermore, in order to calculate its susceptibility, computation results was sustained by electrons corelation calculation effect using CI formulation which involves several molecular orbitals. Based on this result, calculation of first and second order polarisabilities of DR 1 has been performed. |
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