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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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id-itb.:93062017-09-27T14:40:53Z#TITLE_ALTERNATIVE# Viridi (NIM 202098028), Sparisoma Indonesia Theses INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/9306 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 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. text |
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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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Viridi (NIM 202098028), Sparisoma |
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Viridi (NIM 202098028), Sparisoma #TITLE_ALTERNATIVE# |
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Viridi (NIM 202098028), Sparisoma |
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Viridi (NIM 202098028), Sparisoma |
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