Effect of heavy atom on the second hyperpolarizability of tetrahydrofuran homologs investigated by ab initio molecular orbital method
✍ Scribed by Kenji Kamada; Minoru Ueda; Hidemi Nagao; Keiko Tawa; Takushi Sugino; Yo Shimizu; Koji Ohta
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 264 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Static second hyperpolarizabilities were calculated for molecules including tetrahydrofuran homologs by ab initio molecular orbital methods at the Hartree᎐Fock and various correlation levels. Substitution of the heteroatom with a heavier atom is found to be effective for increase of the second hyperpolarizability of these homologs. Comparison between the present results and previous results for furan homologs shows that -conjugation is not effective for the increase of second hyperpolarizability of the molecules when the heteroatom is heavier.