Semirigorous bounds for the dipole moments and transition moments of the LiH molecule
Abstract
Weinhold's formula for the upper and lower bounds to transition moments is extended to include transitions between states of the same symmetry. Chong's semirigorous expression for the lower bound to the overlap between the approximate and the true wavefunctions is studied and applied to the calculation of error limits for the dipole moments and transition moments of LiH at R=3.015 bohr. With highquality wavefunctions, the results are: μ (X ^{1}Σ^{+}) =5.836±0.262 D; μ (A ^{1}Σ^{+}) =5.078±0.344 D; w (X ^{1}Σ^{+}) =0.94 (+0.13, 0.18); w (X ^{1}Σ^{+}B ^{1}Π) =1.29±0.23 ea_{0}; and w (A ^{1}Σ^{+}B ^{1}Π) =1.82±0.24 ea_{0}.
 Publication:

Journal of Chemical Physics
 Pub Date:
 July 1978
 DOI:
 10.1063/1.436384
 Bibcode:
 1978JChPh..69..194L
 Keywords:

 Dipole Moments;
 Electron Transitions;
 Lithium Hydrides;
 Molecular Physics;
 Error Analysis;
 Hydrogen Ions;
 Molecular Energy Levels;
 Molecular Orbitals;
 Wave Functions;
 Atomic and Molecular Physics;
 33.70.Ca;
 31.20.Tz;
 Oscillator and band strengths lifetimes transition moments and FranckCondon factors