Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
99 (1993), S. 2897-2901
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The structure of ClO2 has been calculated for the X 2A‘ ground state using unrestricted Hartree–Fock (UHF), unrestricted second-order Mo/ller–Plesset perturbation (UMP2), configuration interaction using single and double excitation (CISD), and quadratic configuration interaction (QCI) ab initio molecular orbital methods. Calculations using UMP2 and CISD wave functions predict a ClO bond length of 1.728±0.01 A(ring). The single-configuration based QCI in the singles and doubles space with perturbation inclusion of triple substitutions, denoted QCISD(T), yield a ClO bond length of 2.205 A(ring). The QCI results are consistent with results of Jensen who showed that the ClO bond length is 2.181 A(ring) using annihilated self-consistent methods (AUMP2). The thermochemistry of ClO2 radical has been calculated using MP2 and QCI methods using an isodesmic scheme. Our scheme predicts the heat of formation for ClO2 at 0 K to be 24.6±2 kcal mol−1.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.465197
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