title: Communication: theoretical prediction of the structure and spectroscopic properties of the X̃ and Ã states of hydroxymethyl peroxy (HOCH2OO) radical.
abstract: The hydroxymethyl peroxy (HMOO) radical is a radical product from the oxidation of non-methane hydrocarbons. The present study provides theoretical prediction of critical spectroscopic features of this radical that should aid in its experimental characterization. Structure, rotational constants, and harmonic frequencies are presented for the ground and first excited electronic states of HMOO. The adiabatic transition energy for the Ã←X̃ process is 7360 cm(-1), suggesting that this transition, occurring in the mid to near infrared, is the most promising candidate for observing the radical spectroscopically. The band origin of the Ã←X̃ transition of HMOO is calibrated and benchmarked with the corresponding state of the HOO radical, which is experimentally and theoretically well characterized.
authors: Department of Chemistry - Ångström, The Theoretical Chemistry Program, Uppsala University, P.O. Box 518, SE-751 20 Uppsala, Sweden.
authors: Mickael G
authors: MG
authors: Delcey
authors: Roland
authors: R
authors: Lindh
authors: Roberto
authors: R
authors: Linguerri
authors: Majdi
authors: M
authors: Hochlaf
authors: Joseph S
authors: JS
authors: Francisco