In the past Willem J. Bouma has collaborated on articles with Ross H. Nobes and Brian F. Yates. One of their most recent publications is The additivity of polarization function and electron correlation effects in ab initio molecular-orbital calculations. Which was published in journal Chemical Physics Letters.

More information about Willem J. Bouma research including statistics on their citations can be found on their Copernicus Academic profile page.

Willem J. Bouma's Articles: (3)

The additivity of polarization function and electron correlation effects in ab initio molecular-orbital calculations

AbstractSeveral examples are preseted to show that estimated third-order Møller-Plesset (MP3) relative energies obtained from schemes which assume additivity of correlation and polarization function effects are likely to provide the most reliable energy comparisons in cases where full MP3 calculations with polarization basis sets are not feasible.

Unusual gas-phase isomers of simple organic radical cations

AbstractMolecular orbital calculations are well-suited to the study of gas-phase ion chemistry. Recent calculations have led to the discovery of a number of hitherto unsuspected and undetected small organic radical cations.

Distonic radical cations : Guidelines for the assessment of their stability1

AbstractAb initio molecular orbital calculations on the distonic radical cations CH2(CH2)nN+H3 and their conventional isomers CH3(CH2)nNH2+ (n = 0,1, 2 and 3) indicate a preference in each case for the distonic isomer. The energy difference appears to converge with increasing n towards a limit which is close to the energy difference between the component systems CH3·H2+CH3+NH3 (representing the distonic isomer) and CH3CH3+CH3NH2+ (representing the conventional isomer). The generality of this result is assessed by using results for the component systems CH3·Y+CH3X+H and CH3YH+CH3X+. (or CH3YH+. + CH3X) to predict the relative energies of the distonic ions ·Y(CH2)nX+H and their conventional isomers HY(CH2)nX+. (X = NH2, OH, F, PH2, SH, Cl; Y = CH2, NH, O) and testing the predictions through explicit calculations for systems with n = 0,1 and 2. Although the predictions based on component systems are often close to the results of direct calculations, there are substantial discrepancies in a number of cases; the reasons for such discrepancies are discussed. Caution must be exercised in applying this and related predictive schemes. For the systems examined in the present study, the conventional radical cation is predicted in most cases to lie lower in energy than its distonic isomer. It is found that the more important factors contributing to a preference for distonic over conventional radical cations are the presence in the system of a group(X) with high proton affinity and the absence of a group (X, Y or perturbed (C—C) with low ionization energy.

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