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Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe

TitleRelativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe
Publication TypeJournal Article
Year of Publication2017
AuthorsSchoendorff, G, West, AC, Schmidt, M, Ruedenberg, K, Wilson, AK, Gordon, MS
JournalJournal of Physical Chemistry A
Volume121
Pagination3588-3597
Type of ArticleArticle
ISBN Number10895639 (ISSN)
Keywordsatoms, Bonding analysis, Cuprous chloride, Diatomic molecules, Lowest unoccupied molecular orbital, Molecular environment, Molecular orbitals, Nickel compounds, Quantitative description, Quantum Chemistry, silicides, Singular value decomposition, Valence orbitals, virtual orbitals, Xenon
Abstract

© 2017 American Chemical Society.

DOI10.1021/acs.jpca.7b01916
Custom 1

Not AL

Alternate JournalJ Phys Chem A