Prediction for thermodynamic function of dioxins for gas phase using semi-empirical molecular orbital method with PM3 Hamiltonian |
| |
| Authors: | Saito N Fuwa A |
| |
| Institution: | Fuwa Laboratory, Department of Material Science and Engineering, School of Science and Engineering, Waseda University, Tokyo, Japan. nagahiro@fuwa.cache.waseda.ac.jp |
| |
| Abstract: | In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzenes and polychlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation. |
| |
| Keywords: | |
| 本文献已被 PubMed 等数据库收录！ |
|
