TRIPLET-STATE ENERGIES OF H2O2- A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY( )

Authors
SEVERS JC HARRIS FM ANDREWS SR PARRY DE
Citation
Jc. Severs et al., TRIPLET-STATE ENERGIES OF H2O2- A COMBINED EXPERIMENTAL AND THEORETICAL-STUDY( ), Chemical physics, 175(2-3), 1993, pp. 467-473
Citations number
28
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
175
Issue
2-3
Year of publication
1993
Pages
467 - 473
Database
ISI
SICI code
0301-0104(1993)175:2-3<467:TEOHAC>2.0.ZU;2-F
Abstract
OH+ and F+ projectile ions were used in a double-charge-transfer spect roscopy study of the water molecule. Double-ionization energies to thr ee triplet states of H2O2+ were determined, the values being 40.0 +/- 0.6, 43.2 +/- 0.8 and 45,5 +/- 0.6 eV. A theoretical study, based on a modified MSXalpha method, suggests that the states populated are B-3( 1), 3A1 and B-3(2), respectively. An ab initio MP2/D95* calculation p redicts 39.6 eV for the energy of the ground B-3(1) state of H2O2+, in good agreement with the lowest double-ionization energy measured.