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Ab Initio Study of the Electronic Spectrum of B2H2

✍ Scribed by Miljenko Perić; Bojana Ostojić; Bernd Engels

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
323 KB
Volume
182
Category
Article
ISSN
0022-2852

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✦ Synopsis

The results of ab initio calculations of the potential curves for the torsional motion, symmetric H-B stretching, and B-B stretching in low-lying valence-and Rydberg-character triplet and singlet electronic states of B 2 H 2 are reported. Particularly, the dissociation process B 2 H 2 r BH / BH out of various electronic states of B 2 H 2 is studied. The nature of binding in B 2 H 2 is discussed in terms of the composition of the electronic wavefunctions.

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