Some Potential-Energy Surfaces on H3+ Computed with Generalized Gaussian Orbitals
- 1 March 1966
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 44 (5) , 1815-1818
- https://doi.org/10.1063/1.1726946
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.Keywords
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