TY - JOUR
T1 - Ground and excited states of Al2O2 and its anion
AU - Sarker, Majher Ibna Mannan
AU - Kim, Chang Seop
AU - Choi, Cheol Ho
PY - 2005/8/15
Y1 - 2005/8/15
N2 - CASSCF, MRMP2, MR-CISD, CCSD(T) and CR-CCSD(T) theories were adopted to study the isomers of Al2O2 and its anion. CR-CCSD(T) and MR-CISD consistently indicate that the linear isomer 2 is the ground state, which is consistent with matrix isolation experiments. All three peaks at 1.88, 2.37 and 5.1 eV in the photoelectron spectra can be readily assigned as 2B3u → 1Ag, 2B 3u → 3B3u and 2B3u → 1B3u of isomer 1, respectively indicating that the electronic states of isomer 1 are in better agreements with the photoelectron detachment spectra. These contradicting results may imply that the major isomer of Al2O2 can depend on the experimental conditions.
AB - CASSCF, MRMP2, MR-CISD, CCSD(T) and CR-CCSD(T) theories were adopted to study the isomers of Al2O2 and its anion. CR-CCSD(T) and MR-CISD consistently indicate that the linear isomer 2 is the ground state, which is consistent with matrix isolation experiments. All three peaks at 1.88, 2.37 and 5.1 eV in the photoelectron spectra can be readily assigned as 2B3u → 1Ag, 2B 3u → 3B3u and 2B3u → 1B3u of isomer 1, respectively indicating that the electronic states of isomer 1 are in better agreements with the photoelectron detachment spectra. These contradicting results may imply that the major isomer of Al2O2 can depend on the experimental conditions.
UR - http://www.scopus.com/inward/record.url?scp=22944484073&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.05.127
DO - 10.1016/j.cplett.2005.05.127
M3 - Article
AN - SCOPUS:22944484073
SN - 0009-2614
VL - 411
SP - 297
EP - 301
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -