Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1023, Issue -, Pages 83-87Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2013.09.008
Keywords
Bond order; Covalency index; Ground-state projection; Excited-state; Multi-determinant state function; Natural orbital
Categories
Funding
- Department of Chemistry, Jagiellonian University [PSP: K/DSC/001469]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available