新型掺杂聚吡咯络合物吸附小分子行为的量子化学研究Ⅲ.PPCOC^+-H_2体系.Ⅳ.PPRUC-H_2体系

Quantum Chemical Studies on Adsorption Behaviorsof the Small Molecules on A Novel PolypyrroleComplex Doped by Co and Ru Ⅲ.PPCOC +-H 2System. Ⅳ.PPRUC-H 2System

新型掺杂聚吡咯络合物吸附小分子行为的量子化学研究Ⅲ．ＰＰＣＯＣ＋－Ｈ２体系．Ⅳ．ＰＰＲＵＣ－Ｈ２体系刘尚长姜莉赵刚高扬丁洪生（辽宁大学化学系，沈阳１１００３６）关键词钴和钌络合物；掺杂聚吡咯；分子簇络合物；化学吸附；ＣＮＤＯ／２和ＤＶ—ｘα方法．本文...

Adsrorption behaviors of H 2 on a novel doped polypyrrole complex (PPCOC + and PPRUC) by Co and Ru series were first studies using CNDO/2 and CV-X α methods modified and accelerated by the present researching group, their stable structures were fixed. The self-and anti-synergetic effects and a probes action for H 2 were obtained. The present work is interesting to activating and transforming H 2 molecule.