• Journal of Integrative Natural Science
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• v.3 no.4
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• pp.226-230
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• 2010

Calculation of partial charge is important in chemistry. However, because there are many methods developed, it is of considerable interest to know how to calculate and apply properly to address various chemical problems. For basis set, usually double zeta quality is acceptable, and double zeta polarization function would be enough for most cases. To describe electronic state more accurately, Many electron configurations would be necessary to describe highly strained or anionic species. The NPA population introduced new concept about amide bonds, i.e., the planar geometry of nitrogen atom may not come from resonance, but from the lowering of p-orbital energy by electronegative carbonyl carbon atom. The issues for hypervalent atomic charges was also addressed by various charge derivation scheme. When the charge schemes were applied to organolithium compounds, the ionic nature of boding was revealed. This comes from the fact that previous Mulliken partial atomic charges overemphasized the covalent character, wihout much justification. The other partial charge derivation schemes such as NPA(natural population analysis), IPP (Integrated Projected Population) showed that much more ionic picture. ESP potential derived charges are generally believed to be suitable to describe intermolecular interactions, therefore they are used for molecular dynamics simulations and CoMFA (comparative molecular field analysis). The charge derivation schemes using multipole polarization was mainly applied to reproduce experimental infrared spectroscopy. In some reports these schemes are also suitable for intermecular electrostatic interactions. Charges derived from electron density gradient have shown the some bonds are not straight, but actually bent. The proper choice of charge-calculation method along with suitable level of theory and basis set are briefly discussed.

• The KIPS Transactions:PartC
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• v.9C no.2
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• pp.267-276
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• 2002

By using wireless terminal, User that want to transmit multimedia traffic as well as simple text and voice have a tendency to increase. This paper proposes a fast handoff protocol that is suitable transmission for real-tim of multimedia traffic by using modified local registration. The proposed protocol solves the Triangle Routing Protocol that is one of existing opened issues without modifying protocol of CN, and we propose the method that MN is able to received a packet by real-time, even if MN is being handoff. We compare fast handoff protocol proposed in this paper with existing method n the registration cost and data packet transmission cost. As a result, we showed that fast handoff protocol proposed in this paper outperforms existing method.