Variational Forward–Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties-Reference-Cited by-同舟云学术

Variational Forward–Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

Published:2020-01-10 Issue:2 Volume:16 Page:1073-1089
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Loipersberger Matthias¹,Mao Yuezhi¹^ORCID,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, United States

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Funder

Division of Chemistry

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01168

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3. Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as .sigma. donors and .pi. acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method

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