TY - JOUR
T1 - A converged full-dimensional calculation of the vibrational energy levels of (HF)2
AU - Necoechea, William C.
AU - Truhlar, Donald G
PY - 1994/7/15
Y1 - 1994/7/15
N2 - Converged nine-dimensional vibrational eigenvalue calculations are reported for forty energy levels of (HF)2 for the case of zero total angular momentum. The effect of HF stretching motions on the van der Waals bound states is assessed by comparing the results to seven-dimensional calculations in which the monomer stretches are frozen. Coupling to the HF monomer stretches increases the tunneling splitting by a factor of 3.7, and it changes some of the other excitation energies by up to 4 cm-1.
AB - Converged nine-dimensional vibrational eigenvalue calculations are reported for forty energy levels of (HF)2 for the case of zero total angular momentum. The effect of HF stretching motions on the van der Waals bound states is assessed by comparing the results to seven-dimensional calculations in which the monomer stretches are frozen. Coupling to the HF monomer stretches increases the tunneling splitting by a factor of 3.7, and it changes some of the other excitation energies by up to 4 cm-1.
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U2 - 10.1016/0009-2614(94)00505-2
DO - 10.1016/0009-2614(94)00505-2
M3 - Article
AN - SCOPUS:0000433752
SN - 0009-2614
VL - 224
SP - 297
EP - 304
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -