Actions for RELATIVISTIC MODIFICATIONS OF COVALENT BONDING IN HEAVY ELEMENTS [electronic resource] : CALCULATIONS FOR TlH

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RELATIVISTIC MODIFICATIONS OF COVALENT BONDING IN HEAVY ELEMENTS [electronic resource] : CALCULATIONS FOR TlH

Published
Berkeley, Calif. : Lawrence Berkeley National Laboratory, 1980.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Additional Creators
Lawrence Berkeley National Laboratory and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
A test is presented of the proposal of Pyper that an "orthogonal triplet bond" is an important factor in the bonding of hydrogen to a very heavy element with a single p{sub 1/2} valence electron. The potential curve for TlH was calculated by relativistic quantum methods on two bases: (a) excluding promotion of the p{sub 1/2} spinor and allowing the orthogonal triplet interaction and (b) allowing partial promotion of the p{sub 1/2} spinor by p{sub 3/2} participation and thereby approaching a normal sigma bond. The potential curve for the normal sigma bond was also calculated by suppressing the spin-orbit term. From these results and literature information it is concluded that the orthogonal triplet interaction makes no significant contribution to bonding. Certain other aspects of the effect of relativity on bonding are also discussed.
Report Numbers
E 1.99:lbl-11611
lbl-11611
Subject(s)
Note
Published through SciTech Connect.
11/20/1980.
"lbl-11611"
Journal of Chemical Letters FT
Pitzer, Kenneth S.; Christiansen, Phillip A.
Materials Sciences Division
Funding Information
DE-AC02-05CH11231
View MARC record | catkey: 13806009