RT Journal Article
T1 Ab initio spectroscopic characterization of the radical CH3OCH2 at low temperatures
A1 Yazidi, O.
A1 Senent, María Luisa
A1 Gámez, V.
A1 Carvajal Zaera, Miguel
A1 Mogren Al-Mogren, M.
AB Spectroscopic and structural properties of methoxymethyl radical (CH3OCH2, RDME) are determined using explicitly correlated ab initiomethods. This radical of astrophysical and atmospheric relevance has not been fully characterized at low temperatures, which has delayedastrophysical research. We provide rovibrational parameters, excitations to the low energy electronic states, torsional and inversion barriers,and low vibrational energy levels. In the electronic ground state (X2A), which appears “clean” from nonadiabatic effects, the minimum energystructure is an asymmetric geometry whose rotational constants and dipole moment have been determined to be A0 = 46 718.67 MHz,B0 = 10 748.42 MHz, and C0 = 9272.51 MHz, and 1.432D (µA = 0.695D, µB = 1.215D, µC = 0.302D), respectively. A variational procedure hasbeen applied to determine torsion-inversion energy levels. Each level splits into 3 subcomponents (A1/A2 and E) corresponding to the threemethyl torsion minima. Although the potential energy surface presents 12 minima, at low temperatures, the infrared band shapes correspondto a surface with only three minima because the top of the inversion V  barrier at   = 0X (109 cm-1) stands below the zero point vibrationalenergy and the CH2 torsional barrier is relatively high ( 2000 cm-1). The methyl torsion barrier was computed to be  500 cm-1 and producesa splitting of 0.01 cm-1 of the ground vibrational state.
PB AIP Publishing
SN 10.1063/1.5095857
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2019
FD 2019
LK http://hdl.handle.net/10272/16293
UL http://hdl.handle.net/10272/16293
LA eng
NO Yazidi, O., Senent, M. L., Gámez, V., Carvajal, M., &  Mogren Al-Mogren, M. M. (2019). Ab initio spectroscopic characterization of the radical CH3OCH2 at low temperatures. The Journal of Chemical Physics, 150(19), 194102. https://doi.org/10.1063/1.5095857
NO This research was supported by the FIS2016-76418-P projectof the “Ministerio de Ciencia, Innovación y Universidades” ofSpain and the CSIC i-coop 2018 programme No COOPB20364.The authors acknowledge the COST Actions CM1401 “Our Astrochemical History” and CM1405 “MOLIM.” The calculations havebeen performed in the CESGA and CTI-CSIC computer centers. M.C. also acknowledges the financial support from the Consejería de Conocimiento, Investigación y Universidad, Junta deAndalucía, and European Regional Development Fund (ERDF), ref.SOMM17/6105/UGR.This research was supported by the FIS2016-76418-P projectof the “Ministerio de Ciencia, Innovación y Universidades” ofSpain and the CSIC i-coop 2018 programme No COOPB20364.The authors acknowledge the COST Actions CM1401 “Our AstrochemicalHistory” and CM1405 “MOLIM.” The calculations havebeen performed in the CESGA and CTI-CSIC computer centers.M.C. also acknowledges the financial support from the Consejeríade Conocimiento, Investigación y Universidad, Junta deAndalucía, and European Regional Development Fund (ERDF), ref.SOMM17/6105/UGR.
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026