Stabilized Koopmans' Theorem Calculations on the .pi.* Temporary Anion States of Benzene etc.
碩士 === 東海大學 === 應用化學系 === 83 === The exponent stabilized Koopmans, Theorem (ESKT) is used to calculate the .pi.* temporary anion states of benzene, pyridine and cyclobutene. The calculations yieled fairly accurate predictions of the relativ...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Others |
| Language: | zh-TW |
| Published: |
1995
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| Online Access: | http://ndltd.ncl.edu.tw/handle/15440666525955401569 |
| Summary: | 碩士 === 東海大學 === 應用化學系 === 83 === The exponent stabilized Koopmans, Theorem (ESKT) is used to
calculate the .pi.* temporary anion states of benzene, pyridine
and cyclobutene. The calculations yieled fairly accurate
predictions of the relative energies of .pi.* states when using
flexible sizes of basis sets.
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