Ab initiopotential-energy surface ofLiH2+and its analytical representation

Ab initio potential-energy surface of LiH2+ and its analytical representation.

An ab initio derived torsional potential energy surface for (H2O)3. I. Analytical representation and stationary points

An intermolecular potential energy surface was derived for the hydrogen-bonded water trimer as a function of the three torsional angles v1 , v2 , v3 , for energies up to 1300 cm 21 ~3.7 kcal/mol! above the global minimum. The O•••O distances and the intramolecular geometry of the H2O molecules are held fixed. This surface is based on the ab initio calculations presented in a companion paper @W....

Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster.

Full-dimensional ab initio potential energy surface is constructed for the H(7)(+) cluster. The surface is a fit to roughly 160,000 interaction energies obtained with second-order MöllerPlesset perturbation theory and the cc-pVQZ basis set, using the invariant polynomial method [B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009)]. We employ permutationally invariant basis funct...

Potential energy surface for graphene on graphene: Ab initio derivation, analytical description, and microscopic interpretation

Representation of ab initio energy surfaces by analytic functions