Configuration interaction oscillator strengths of the H2O molecule: Transitions from the ground to the (B)over-tilde(1)A(1), (C)over-tilde(1)B(1), (D)over-tilde(1)A(1), and 1(1)B(2) excited states

摘要

The vertical optical oscillator strength (OOS) at the length (f(L)) and velocity (f(V)) forms for the {(B) over tilde (1)A(1), (C) over tilde B-1(1), (D) over tilde (1)A(1), 1(1)B(2)} <- (X) over tilde (1)A(1) transitions of H2O were computed employing complete active space self consistent field followed by multireference configuration interaction (CAS/MR-CI) wave functions and d-aug-cc-pVXZ (X = D, T, Q, 5) Gaussian basis sets. The computed OOS values at the highest level, namely, CAS-MRCI/d-aug-cc-pV5Z, were (f(L) value, f(V), value): (B) over tilde (1)A(1) (0.05494, 0.05993), (C) over tilde B-1(1) (0.008700, 0.009634), D(1)A(1) (0.04695, 0.04880) and 1(1)B(2) (0.01740, 0.01905). These results are compared with previous theoretical and experimental values, with the latter when possible. (c) 2006 Elsevier B.V. All rights reserved.