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Article
Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon
Ames Laboratory Accepted Manuscripts
  • George Schoendorff, Bradley University
  • Aaron C. West, Iowa State University and Ames Laboratory
  • Michael W. Schmidt, Iowa State University and Ames Laboratory
  • Klaus Ruedenberg, Iowa State University and Ames Laboratory
  • Mark S. Gordon, Iowa State University and Ames Laboratory
Publication Date
6-3-2019
Department
Ames Laboratory; Chemistry
OSTI ID+
1542870
Report Number
IS-J 9977
DOI
10.1021/acs.jpca.9b04023
Journal Title
Journal of Physical Chemistry A
Abstract

Full-valence relativistic accurate atomic minimal basis set (AAMBS) orbitals are developed for the sixth-row elements from cesium to radon, including the lanthanides. Saturated primitive atomic basis sets are developed and subsequently used to form the AAMBS orbitals. By virtue of the use of a saturated basis, properties computed based on the AAMBS orbitals are basis set independent. In molecules, the AAMBS orbitals can be used to construct valence virtual orbitals (VVOs) that provide chemically meaningful abinitio lowest unoccupied molecular orbitals (LUMOs) with basis set independent orbital energies. The optimized occupied molecular orbitals complemented with the VVOs form a set of full-valence molecular orbitals. They can be transformed into a set of oriented quasi-atomic orbitals (QUAOs) that provide information on intramolecular bonding via an intrinsic density analysis. In the present work, the development of the AAMBS for the sixth row is presented.

DOE Contract Number(s)
CHE-1565888; AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
Disciplines
Citation Information
George Schoendorff, Aaron C. West, Michael W. Schmidt, Klaus Ruedenberg, et al.. "Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon" Vol. 123 Iss. 25 (2019) p. 5242 - 5248
Available at: http://works.bepress.com/mark_gordon/455/