Ground- and lower excited-state discrete ab initio electronic potential-energy surfaces for doublet HeH/sub 2//sup +/
Ab initio electronic energy calculations are reported for 596 nuclear configurations of HeH/sub 2//sup +/ (in C/sub s/ symmetry). The lowest four doublet spin-state eigenfunctions for HeH/sub 2//sup +/ were computed by partially diagonalizing a subset of the full-configuration interaction Hamiltonian matrix, selected by perturbation theory estimation, relative to a reference set of configurations including the Hartree--Fock configuration and all appropriate single excitation occupations. Trial wave functions corresponding to ground and excited states were constructed from 30 molecular orbitals expanded in a twice-double-zeta-plus polarization contracted Gaussian basis. Two basis sets were employed: one constructed to produce greater accuracy for the ground-state (principal quantum number n equal to one) surface, and a second more contracted set in the n=1 space and augmented with n=2 basis functions to describe low-lying excited states. Absolute accuracy estimates of the ground- and excited-state surfaces are within 5 and 10 millihartree, respectively; relative errors are estimated to be less than 2--3 millihartree.
- Research Organization:
- University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
- OSTI ID:
- 6324598
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 70:6
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
HELIUM HYDRIDES
EXCITED STATES
GROUND STATES
EIGENFUNCTIONS
HAMILTONIANS
HARTREE-FOCK METHOD
ISOLATED VALUES
POTENTIAL ENERGY
THEORETICAL DATA
DATA
DATA FORMS
ENERGY
ENERGY LEVELS
FUNCTIONS
HELIUM COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
MATHEMATICAL OPERATORS
NUMERICAL DATA
QUANTUM OPERATORS
RARE GAS COMPOUNDS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory