Roberta P. Saxon, B. Liu
The Journal of Chemical Physics
Accurate ab initia CI potential curves and molecular properties are presented for the X2Π and A2Sigma;+ states of OH. Results with known experimental values in parentheses are R e(X2Π) = 1.841(1.834) bohr, Re(A 2Σ+) = 1.906(1.913) bohr, De(X 2Π) = 4.43(4.63) eV, De(A2Σ +) = 2.29(2.53) eV, μ(OH,X2Π,v =0) = 1.634(1.668) D, and μ(OD,A2Σ+,v =0) = 1.861(1.72±0.10) D. Spectroscopic constants calculated from the theoretical potential curves are in satisfactory agreement with experimental results. Other molecular properties studied include quadrupole moments and the electric field gradient at the nuclei.
Roberta P. Saxon, B. Liu
The Journal of Chemical Physics
J. Pacansky, B. Liu, et al.
Journal of Organic Chemistry
H. Honjou, M. Yoshimine, et al.
Journal of Physical Chemistry
Roberta P. Saxon, B. Liu
Journal of Physical Chemistry