The possibility of electron binding to the complex (H3BNH3) was studied at the coupled cluster level of theory with single, double, and noniterative triple excitations. The staggered conformation (minimum), with a dipole moment of 5.3 Debye, binds an electron by 984 cm-1, whereas the eclipsed conformer (saddle point) possesses a larger dipole moment (5.5 Debye) and binds an electron by 1014 cm-1. The neutral parent of the (H3BNH3)? anion involves a dative bond that is responsible for a significant polarization of the neutral species that generates the large dipole moment.
Revised: January 31, 2001 |
Published: November 22, 2000
Citation
Barrios R., P. Skurski, J. Rak, and M.S. Gutowski. 2000.An Ab Initio Study of (H3B Journal of Chemical Physics 113, no. 20:8961-8968.PNNL-SA-33565.