Communication: theoretical prediction of the structure and spectroscopic properties of the XÌ and à states of hydroxymethyl peroxy (HOCH2OO) radical.
J Chem Phys
; 138(2): 021105, 2013 Jan 14.
Article
in En
| MEDLINE
| ID: mdl-23320661
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 ÃâXÌ 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 ÃâXÌ transition of HMOO is calibrated and benchmarked with the corresponding state of the HOO radical, which is experimentally and theoretically well characterized.
Full text:
1
Database:
MEDLINE
Type of study:
Prognostic_studies
/
Risk_factors_studies
Language:
En
Year:
2013
Type:
Article