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Abstract
The NEXAFS spectra of O 2, CO, and formate molecules have been calculated for the first time in terms of the multiple-scattering cluster method of NEXAFS. Our calculations identify the empirical correlation between σ shape resonance position and intramolecular bond length. By a comparison between the results of theoretical calculation and the experimental NEXAFS spectrum of the formate-Cu system, we have found that the intramolecular bond length L CO in formate is 1.26±0.01 A ̊ , and the OCO bond angle is equal to 134±4°.
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