Ab initio CI study and vibronic analysis of the photoelectron spectra of formaldoxime
β Scribed by J.P. Dognon; C. Pouchan; A. Dargelos; J.P. Flament
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 532 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Large scale, vibrational CI calculations using a global ab initio potential energy surface are used to calculate multidimensional Franck-Condon overlaps from the ground vibrational state of HCO-and DCO-to all final bound and several quasibound vibrational states of HCO and DCO. The resulting Franck-
Ab imtlo configuratlon mteractlon calculations for the skeletal chstortlon of Ez C-C stretchmg m the CsHs radxal ylelded a potential surface which IS practically cyhndrically symmetnc wxth energy mmunum 7 94 kcal/mol below the Dsh pomt The dlfierence m the Jahn-Teller potential surfaces between the
Ab initio MRD CI calculations using an extended basis set have been performed on the FHBr-ion in order to determine its electronic structure and hydrogen bond energy. The equilibirum F-H/H...Br distances are predicted to be 1.73913.344, 1.777/ 3.073 and I .786/3.064 bohr by the SCF, MRD CI and estim
Kooprnans' theorem ionization potenti& from ab initio &~~sivl b;&s-t calculations on cis, tram and ske:v fofls of HOOH and HSSH ae cornpar@ with e);perimental values from phoioe!ectron spectroscopy. 'bden used to'inteipret the photoelectron spectra, +d ,+ -150.789225. -796.168395 the eigenvectors
A new partially structured photoelectron band appearing early in the F+CH,SCH, reaction has been assigned to the primary reaction product, CHpSCH2. This band, with adiabatic and vertical ionisation energies of 6.85 kO.03 and 7.16+0.03 eV, respectively, shows structure in two vibrational modes, with