Some Potential-Energy Surfaces on H3+ Computed with Generalized Gaussian Orbitals

Abstract

With an 18‐term wavefunction, using 16 generalized Gaussian orbitals as a basis, we find a minimum energy of −1.3185 a.u. for H₃⁺ in an equilateral triangular configuration having sides 1.66 bohr The A₁′ normal mode of vibration has ω₀=3610 cm⁻¹. Several energy contours are presented and their relation to H₂+D⁺→HD+H⁺ reactions is sketched.