Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic Table (Classic Reprint) - Hardcover

Sid Topiol

9780484562638: Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic Table (Classic Reprint)

Hardcover

ISBN 10: 0484562630 ISBN 13: 9780484562638

Publisher: Forgotten Books, 2018

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Excerpt from Ab Initio Effective Potentials for Atoms of the First Three Rows of the Periodic Table

From experimental and theoretical studies on numerous molecular systems, we know that it is the valence orbitals which are responsible for chemical bonding etc., and that it is primarily the outermost part of the valence orbital in which this takes place. It is therefore important that any method developed to predict chemical properties give an accurate description of the tail of the valence orbitals. The other region of the valence orbital, the core part, also requires careful consideration, since this is the part that must be kept out of (orthogonal to) the core orbitals in order that we arrive at physically realistic results. These two features of valence orbitals.

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