首页 | 本学科首页   官方微博 | 高级检索  
     


The radical character of the acenes: a density matrix renormalization group study
Authors:Hachmann Johannes  Dorando Jonathan J  Avilés Michael  Chan Garnet Kin-Lic
Affiliation:Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853-1301, USA.
Abstract:We present a detailed investigation of the acene series using high-level wave function theory. Our ab initio density matrix renormalization group algorithm has enabled us to carry out complete active space calculations on the acenes from napthalene to dodecacene correlating the full pi-valence space. While we find that the ground state is a singlet for all chain lengths, examination of several measures of radical character, including the natural orbitals, effective number of unpaired electrons, and various correlation functions, suggests that the longer acene ground states are polyradical in nature.
Keywords:
本文献已被 PubMed 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号