The variational solution of the nuclear problem was performed by treatment of as a planar molecule with highly anharmonic vibrations. A sophisticated dynamic model to describe the structural flexibility of was applied. The detailed analysis of the rovibrational Hamiltonian is shown. The electron problem solution was obtained by use of the coupled cluster electron correlation technique and the augmented correlation-consistent polarized basis sets of triple- and quadruple-ζ qualities. The geometry and energy parameters were extrapolated to the complete basis set limit. The partition functions of were calculated by the explicit summation of vibrational and rotational levels. The heat of formation of was calculated by a study of the reaction using the augmented basis set of quintuple-ζ quality and the relativistic and core-valence corrections of the total energies. Some structural and thermodynamic properties of are reported.
Skip Nav Destination
Article navigation
15 November 2003
Research Article|
November 15 2003
Structural and thermochemical properties of the hydroxymethyl radical: A high precision ab initio study
Aleksandr V. Marenich;
Aleksandr V. Marenich
Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712
Search for other works by this author on:
James E. Boggs
James E. Boggs
Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712
Search for other works by this author on:
J. Chem. Phys. 119, 10105–10114 (2003)
Article history
Received:
July 21 2003
Accepted:
August 22 2003
Citation
Aleksandr V. Marenich, James E. Boggs; Structural and thermochemical properties of the hydroxymethyl radical: A high precision ab initio study. J. Chem. Phys. 15 November 2003; 119 (19): 10105–10114. https://doi.org/10.1063/1.1618736
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Related Content
Excited states and photodissociation of hydroxymethyl hydroperoxide
J. Chem. Phys. (May 2008)
Photodissociative spectroscopy of the hydroxymethyl radical (CH 2 OH ) in the 3s and 3p x states
J. Chem. Phys. (September 2002)
Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH2OH and CD2OH). I. A theoretical study
J. Chem. Phys. (February 2012)
O–D bond dissociation from the 3s state of deuterated hydroxymethyl radical ( CH 2 OD )
J. Chem. Phys. (June 2003)