Display options
Cite
West AC, Schmidt MW, Gordon MS, et al. A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. J Phys Chem A. 2015;119(41):10360-7doi: 10.1021/acs.jpca.5b03399.
West, A. C., Schmidt, M. W., Gordon, M. S., & Ruedenberg, K. (2015). A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. The journal of physical chemistry. A, 119(41), 10360-7. https://doi.org/10.1021/acs.jpca.5b03399
West, Aaron C, et al. "A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions." The journal of physical chemistry. A vol. 119,41 (2015): 10360-7. doi: https://doi.org/10.1021/acs.jpca.5b03399
West AC, Schmidt MW, Gordon MS, Ruedenberg K. A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. J Phys Chem A. 2015 Oct 15;119(41):10360-7. doi: 10.1021/acs.jpca.5b03399. Epub 2015 Oct 01. PMID: 26376320.
Copy Download .nbib Format: NLM
Share it on

J Phys Chem A. 2015 Oct 15;119(41):10360-7. doi: 10.1021/acs.jpca.5b03399. Epub 2015 Oct 01.

A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.

The journal of physical chemistry. A

Aaron C West, Michael W Schmidt, Mark S Gordon, Klaus Ruedenberg

Affiliations

  1. Department of Chemistry and Ames Laboratory USDOE, Iowa State University , Ames, Iowa 50011, United States.

PMID: 26376320 DOI: 10.1021/acs.jpca.5b03399

Abstract

A methodology is developed for the quantitative identification of the quasi-atomic orbitals that are embedded in a strongly correlated molecular wave function. The wave function is presumed to be generated from configurations in an internal orbital space whose dimension is equal to (or slightly larger) than that of the molecular minimal basis set. The quasi-atomic orbitals are found to have large overlaps with corresponding orbitals on the free atoms. They separate into bonding and nonbonding orbitals. From the bonding quasi-atomic orbitals, localized bonding and antibonding molecular orbitals are formed. The resolution of molecular density matrices in terms of these orbitals furnishes a basis for analyzing the interatomic bonding patterns in molecules and the changes in these bonding patterns along reaction paths. A new bond strength measure, the kinetic bond order, is introduced.

Publication Types