Κατεύθυνση Φυσικοχημεία
Library of the School of Science

2012-12-05

2012

Βασιλάκης Αθανάσιος

Καθηγητής Αρ. Μαυρίδης (επιβλέπων), Επικ. Καθηγητής Αρ. Παπακονδύλης, Λέκτορας Απ. Καλέμος

Ακριβείς ηλεκτρονιακοί υπολογισμοί πρώτων αρχών επί του διαλογόνου ClF και των αντιστοίχων ιόντων ClF±

Greek

The interaction of halogens was an issue of great interest through the past
years for theoretical and experimental chemists. The main interest of this
interaction was to discover the way the two atoms with the same number of
valence electrons form a bond. In the present work, a complete ab initio
investigation of the chemical bond formed in the neutral molecule ClF and it’s
ions ClF+ and ClF- is included. The present investigation not only includes
the ground states but also the excited states of each molecular system
respectively. The ground states are Χ1Σ+ (ClF), Χ2Π (ClF+), and X2Σ+ (ClF-),
with calculated binding energies D_0^0=59.91 kcal/mol, 66.03 kcal/mol and 28.79
kcal/mol respectively. Theoretical results are in complete agreement with
existing experimental findings.

Quantum mechanics, Interhalogens, CASSCF, MRCI, chemical bond investigation

Yes

vii-viii

Yes

37

xviii, 93

https://pergamos.lib.uoa.gr/uoa/dl/object/1315624/file.pdf

https://pergamos.lib.uoa.gr/uoa/dl/object/1315624