期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1023, 期 -, 页码 83-87出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2013.09.008
关键词
Bond order; Covalency index; Ground-state projection; Excited-state; Multi-determinant state function; Natural orbital
资金
- Department of Chemistry, Jagiellonian University [PSP: K/DSC/001469]
The criterion of maximum separation of non-degenerated eigenvalues in a density matrix spectrum is utilized to generalize the definition of the standard Wiberg-type bond covalency index on the case of multi-determinant state functions. This novel approach involves factorization of natural-orbital contributions to the ground-state bond-covalency and is essential for the stationarity condition of the electron population analysis within representation of atomic orbitals. The ground-state projecting technique is introduced to facilitate evaluation of bond orders in excited-state molecular systems. The performance of the presented methodology is tested on three small but educational and diversified molecules. (C) 2013 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据