Analytical expressions are derived for both the p* and s* resonances in near-edge x-ray-absorption finestructure ~NEXAFS! spectra from diatomic molecules. A simple criterion is formulated for extracting structural parameters ~e.g., the bond lengths! of such molecules from NEXAFS spectra. A universal curve for the positions of resonances is derived from our analytical expressions. The prediction...

Vibrational zero-point energies ZPEs , as determined from published spectroscopic constants, are derived for 85 diatomic molecules. Standard uncertainties are also provided, including estimated contributions from bias as well as the statistical uncertainties propagated from those reported in the spectroscopy literature. This compilation will be helpful for validating theoretical procedures for ...

Heteronuclear one-bond couplings are of interest for various aspects of structural analysis of small organic molecules, including for example the distinction of axial and equatorial protons or the use of RDCs as angular constraints. Such couplings are most easily measured from pure doublets in HSQC-type spectra. Recently, the fully decoupled RESET HSQC experiment was reported and several other ...

We propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham’s expansion by comparing with experimental data. Our methodology involves a global consistency analysis of the parameters that determine the q-deformed system, when compared with fitted vibrational parameters to 161 electronic states in diato...