An ab initio study of (H3B <- NH3)(-) - a dipole-bound anion supported by the dative charge-transfer bond in the neutral host

The possibility of electron binding to the complex (H3BNH3) was studied at the coupled cluster level of theory with single, double, and noniterative t riple excitations. The staggered conformation (minimum), with a dipole mome nt of 5.3 Debye, binds an electron by 984 cm(-1), whereas the eclipsed conf ormer (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 in volves a dative bond that is responsible for a significant polarization of the neutral species and generates a significant dipole moment. (C) 2000 Ame rican Institute of Physics. [S0021-9606(00)30144-1].