Κατεύθυνση Φυσικοχημεία
Library of the School of Science

2013-06-27

2013

Μαγουλάς Ηλίας

Απόστολος Καλέμος Λέκτορας (Επιβλέπων), Αριστοτέλης Παπακονδύλης Επίκ. Καθηγ., Ιωάννης Σάμιος Καθηγ.

Διερεύνησις πρώτων αρχών της ηλεκτρονιακής δομής των διατομικών μορίων BF, BF+ και BAs

Greek

Αb initio investigation of the electronic structure of the diatomic molecules BF, BF+ and BAs

The BF, BF+ and BAs molecular systems have been thoroughly studied by
multireference variational and single reference coupled-cluster methods
employing basis sets of sextuple (BF, BF+) and quintuple (BAs) cardinality.
Potential energy curves have been constructed for 33 and 8 states of BF and
BF+, respectively, and the usual molecular parameters have been extracted most
of which are in excellent agreement with the available experimental data.
Potential energy curves for 42 molecular states dissociating to the first four
asymptotic channels of the completely unexplored BAs have been constructed,
revealing a rich spectroscopy. The X-state of BF is of 1Σ+ symmetry featuring a
triple bond of roughly 182 kcal/mol at re = 1.2631 A, while removing a rather
inactive σ electron we get the X2Σ+ BF+ state sharing similar bonding features
as the X1Σ+ one of the parental molecule. It is interesting that for the last
50 years it was believed that the charge polarity of BF is BF+. This is the
first time that according to the present high level calculations, it is shown
that the polarity of BF is the chemically acceptable one B+F, with a total
charge transfer from B to F of about 0.2 electrons.

Ab initio calculations, Chemical bond, Boron compounds, Coupled cluster calculations, Configuration interaction calculations

No

0

Yes

92

XV, 101

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https://pergamos.lib.uoa.gr/uoa/dl/object/1316976