Equivalent-core basis functions to study core-ionized and excited states

✍ Scribed by Nobuhiro Kosugi; Haruo Kuroda

• Publisher: Elsevier Science
• Year: 1983
• Tongue: English
• Weight: 498 KB
• Volume: 94
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(83)80749-0

✦ Synopsis

The effectivity of adding equivalent-core basis functions to the original minimal and double-zeta basis sets is investi-@ed by calculating inner-shell ionization and cscitalion ener$es of some simple molecules containing C, N, 0 and E This new basis set has good properties. even within the minimal basis set, in studying both the ground state and the core-hole state consistently. The basis-set deficiency and consistency are. entirely revealed in tcnns of the orbital relaxation energy. I _ Introduction Koopmans' theorem [I] has been useful in qualitatively interpreting photoelectron spectra and core-level bindingenergy sitifts, i.e. chemical shifts [2,3] _ However, it is known that absolute values of inner-shell ionization energies calculated by use of Koopmans' theorem are much larger than the experimental values [4] _