TY - JOUR
T1 - The use of transformation matrices to follow the change in electronic structure of some simple organic molecules upon ionization
AU - Frenking, Gernot
PY - 1983/9
Y1 - 1983/9
N2 - MNDO calculations have been performed for the molecules CH3X (X = H, F, OH, NH2) and C2Hn (n = 2, 4, 6) and for the corresponding radical cations. Transformation matrices are calculated between the MO's of the neutral and charged species for vertical and adiabatic ionization. These matrices are then used to interpret the associated changes in the geometrical and electronic structures.
AB - MNDO calculations have been performed for the molecules CH3X (X = H, F, OH, NH2) and C2Hn (n = 2, 4, 6) and for the corresponding radical cations. Transformation matrices are calculated between the MO's of the neutral and charged species for vertical and adiabatic ionization. These matrices are then used to interpret the associated changes in the geometrical and electronic structures.
UR - http://www.scopus.com/inward/record.url?scp=0007636236&partnerID=8YFLogxK
U2 - 10.1016/0166-1280(83)80022-0
DO - 10.1016/0166-1280(83)80022-0
M3 - 文章
AN - SCOPUS:0007636236
SN - 0166-1280
VL - 104
SP - 233
EP - 239
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-2
ER -