Vibrational correlation energies for deuterated H +3 molecules
Abstract
Quantum-mechanical and semi-classical SCF methods have been used to determine vibrational excitation energies for deuterated isotopes of H+3. Accurate least-squares curve-fits for H+3ab initio potential-energy surfaces define the potential-energy surfaces define the potential-energy terms in the vibrational Hamiltonian operators. The SCF vibrational excitation energies are compared to values obtained previously using accurate configuration-mixing variational algorithms with these same ab initio potential-energy functions. Correlation energy contributions to vibrational excitation energies are determined.