Theoretical studies of molecular ions. Vertical detachment energy of OH−

✍ Scribed by Wesley D. Smith; Tsung-Tai Chen; Jack Simons

• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 450 KB
• Volume: 27
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)80290-3

✦ Synopsis

The 'Z++'lTi vertical electron detachment energy of OH-is studied using a basis of twenty Slater-type orbitals in our equations-of-motion (EOM) theory of molecular electron affinities and ionization potenti&. Tbe delicate brdante between the contributions of orbital reor&nization effects and correlation energy change to the calculated negative-ion detachment energy is demonstrated clearly. Comparisons are made with the results of very precise ekperimekal photoderachment measurements and with other theoretical predictions. * At present our theor_y is restricted to studying ion-neutral energy differences in which either the 'ion or the neutral is closed-shell. We are cuirently in the process of extending our method to permit the study of systems in which both the ion and neutral are open-shell.