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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3737

Title: ON THE RELATIVE STABILITIES OF THE LINEAR AND TRIANGULAR FORMS OF B3N
Authors: SLANINA, Z
MARTIN, Jan
GIJBELS, R
FRANCOIS, Jean-Pierre
Issue Date: 1993
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS, 178(1-3). p. 77-82
Abstract: The two recently elucidated isomers of B3N lowest in energy, the singlet linear ((1) Sigma(+)) and triangular ((1)A(1)') structures, are studied further. The all-electron limited configuration interaction method with an single and double excitations (CISD), quadratic configuration interaction with all singles and doubles (QCISD), and with a quasiperturbative treatment of higher excitations (QCISD(T)) are used together with a number of basis sets of the Pople family. Using standard G1 theory, the total atomization energy Sigma D-0 for the linear structure is found to be 1397 Kj/mol, which means the molecule is quite stable with respect to fragmentation. The X (1) Sigma(+) state has two intense IR bands in the 1100-1200 and 2000-2100 cm-(1) ranges and should be observable; isotopic substitution data have been given. The inter-isomeric thermodynamics is described using the best computed parameters, and it is shown that even at high temperatures the triangular form should represent at most about 3% of the B3N system.
Notes: UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.SLANINA, Z, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
URI: http://hdl.handle.net/1942/3737
ISI #: A1993MP94200006
ISSN: 0301-0104
Type: Journal Contribution
Appears in Collections: Research publications

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