| 摘 要： | IN addition to (A) vertical ionization potentials,which wereinvestigated in our earlier study of the semiempirical HAM/3molecular orbital method,a wide variety of other kinds ofelectronic processes are examined in this work.These include:(B) excitations of valence electrons,(C) electron attachments,(D) excitations of anions,(E) valence-electron shake-up pro-cesses,(F) ionizations of core electrons,(G) double ioniza-tions,(H) excitations of core electrons,(I) X-ray emissions,(J) ejection of Auger electrons,and (K) shake-up processes incore ionizations.The performance of HAM/3 in these applica-tions and possible improvements in some specific areas of themethod are outlined.The effects of geometrical changes andother aspects of the HAM model are also discussed.
|
