The structure, energetics, and harmonic vibrations of B3N and BN3
- 1 May 1994
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 82 (1) , 155-164
- https://doi.org/10.1080/00268979400100114
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(1Σ+). 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 BN3 are in excellent agreement with experiment. Best estimates for the total atomization energies (ΣD 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.Keywords
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