TY - JOUR
T1 - On the comparison between crude and adiabatic Born-Oppenheimer coupling elements
AU - Kemper, M.J.H.
AU - van Dijk, J.M.F.
AU - Buck, H.M.
PY - 1977
Y1 - 1977
N2 - A comparison is made between the coupling elements arising from the crude and the adiabatic Born-Oppenheimer approximation. It is shown, that if one includes the differences between the vibrational states in these approximation, it is possible, within the harmonic approximation, that the crude coupling elements are equal to, or even less than, the adiabatic ones. Further, it is shown, which quantities should be known to decide for the better basis set.
AB - A comparison is made between the coupling elements arising from the crude and the adiabatic Born-Oppenheimer approximation. It is shown, that if one includes the differences between the vibrational states in these approximation, it is possible, within the harmonic approximation, that the crude coupling elements are equal to, or even less than, the adiabatic ones. Further, it is shown, which quantities should be known to decide for the better basis set.
U2 - 10.1016/0009-2614%2877%2985100-2
DO - 10.1016/0009-2614%2877%2985100-2
M3 - Article
SN - 0009-2614
VL - 48
SP - 590
EP - 592
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -