Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/7102
Title: | The structure, stability, and infrared spectrum of B2N, B2N+, B2N−, BO, B2O and B2N2 | Authors: | MARTIN, Jan FRANCOIS, Jean-Pierre Gijbels, R. |
Issue Date: | 1992 | Source: | Chemical physics letters, 193(4). p. 243-250 | Abstract: | Abstract The structure, infrared spectrum, and heat of formation of B2N, B2N−, BO, and B2O have been studied ab initio. B2N is very stable; B2O even more so. B2N, B2N−, B2O, and probably B2N+ have symmetric linear ground-state structures; for B2O, an asymmetric linear structure lies about 12 kcal/mol above the ground state. B2N+, B2N− and B2O have intense asymmetric stretching frequencies, predicted near 870, 1590 and 1400 cm−1, respectively. Our predicted harmonic frequencies and isotopic shifts for B2O confirm the recent experimental identification by Andrews and Burkholder. Absorptions at 1889.5 and 1998.5 cm−1 in noble-gas trapped boron nitride vapor belong the BNB and BNBN (3Π), respectively; a tentative assignment of 882.5 cm−1 to BNB+ is proposed. Total atomization energies Σ De (Σ D0) are computed (accuracy ±2 kcal/mol) as: BO 193.1 (190.4), B2O 292.5 (288.7), B2N 225.0 (250.3) kcal/mol. The ionization potential and electron affinity of B2N are predicted to be 8.62±0.1 and 3.34±0.1 eV. The MP4-level additivity approximations involved in G1 theory results in errors on the order of 1 kcal/mol in the Σ De values. | Document URI: | http://hdl.handle.net/1942/7102 | DOI: | 10.1016/0009-2614(92)85662-T | Type: | Journal Contribution |
Appears in Collections: | Research publications |
Show full item record
SCOPUSTM
Citations
41
checked on Sep 3, 2020
WEB OF SCIENCETM
Citations
42
checked on Oct 14, 2024
Page view(s)
76
checked on Nov 7, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.