TY - JOUR
T1 - A study of the ground and low-lying states of MgCH+4
AU - Bauschlicher, Charles W.
AU - Sodupe, Mariona
PY - 1993/11/12
Y1 - 1993/11/12
N2 - The geometries and vibrational frequencies have been computed for the ground and low-lying excited states of MgMH+4. While the ground state and the excited state, derived from exciting the Mg+ 3s-like electron to the 3pσ orbital, have η3 geometries, the two excited states derived from occupying the Mg 3pπ orbital have η2 configurations. The binding energies of these η2 states are significantly larger than that in the ground state. © 1993.
AB - The geometries and vibrational frequencies have been computed for the ground and low-lying excited states of MgMH+4. While the ground state and the excited state, derived from exciting the Mg+ 3s-like electron to the 3pσ orbital, have η3 geometries, the two excited states derived from occupying the Mg 3pπ orbital have η2 configurations. The binding energies of these η2 states are significantly larger than that in the ground state. © 1993.
U2 - 10.1016/0009-2614(93)85671-A
DO - 10.1016/0009-2614(93)85671-A
M3 - Article
VL - 214
SP - 489
EP - 494
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5
ER -