Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/3688
Title: | THE STRUCTURE, ENERGETICS, AND HARMONIC VIBRATIONS OF B3N AND BN3 | Authors: | MARTIN, Jan SLANINA, Z FRANCOIS, Jean-Pierre GIJBELS, R |
Issue Date: | 1994 | Publisher: | TAYLOR & FRANCIS LTD | Source: | MOLECULAR PHYSICS, 82(1). p. 155-164 | Abstract: | The potential energy surface of the BN3 molecule has been explored using coupled cluster methods. It is shown unambiguously that the ground state is linear NNBN(1SIGMA+). Harmonic frequencies for B3N and BN3 have been computed using extended basis sets and coupled cluster methods including triple excitations (CCSD(T)). Computed frequencies and geometry for BN3 are very sensitive to the electron correlation method. CCSD(T)/TZ2P frequencies and isotope shifts for BN, are in excellent agreement with experiment. Best estimates for the total atomization energies (SIGMAD(e)) of B3N and BN3 are 337.6 and 378.8 kcal mol-1, respectively. Preferred fragmentation channels are into B + B2N and BN + N2, respectively. | Notes: | UNIV INSTELLING ANTWERP,DEPT CHEM,INST MATH SCI,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM. | Document URI: | http://hdl.handle.net/1942/3688 | DOI: | 10.1080/00268979400100114 | ISI #: | A1994NN66200010 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
Show full item record
SCOPUSTM
Citations
21
checked on Sep 7, 2020
WEB OF SCIENCETM
Citations
20
checked on Mar 28, 2024
Page view(s)
104
checked on Nov 7, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.