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A new type of wavefunction for BH

✍ Scribed by R.J. Blint; W.A. Goddard III; R.C. Ladner; W.E. Palke


Book ID
103010950
Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
542 KB
Volume
5
Category
Article
ISSN
0009-2614

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✦ Synopsis


The wavefunct~ons of BH have been obtained using a generalization of the vaience bond znd Nartree-Fock methods know-n as the Spin-Coupling Optimized GI (SOGI) method. The shapes of the bonding and especially the nonbonding orbitals are discussed as are severai properties of the moIecule.


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An extended configuration interaction calculation of the wavefunction and potential curve for the l3 LCf stnte of BH reveals that this state has a double minimum in its potential curve somewhat anaiogous to the E 3 Flz+ state of H2. Only tbc transitions to levels in the inner minimum have yet been o