6533b7d0fe1ef96bd125acad
RESEARCH PRODUCT
Thermochemical properties of small open-shell systems: experimental and high-levelab initioresults for NH2and
Stefan WillitschFrédéric MerktJürgen GaussMihály Kállaysubject
AmidogenAbsolute accuracyBiophysicsAb initioCondensed Matter PhysicsQuantum chemistryMolecular physicschemistry.chemical_compoundX-ray photoelectron spectroscopychemistryPhysical and Theoretical ChemistryIonization energyAdiabatic processMolecular BiologyOpen shelldescription
The first adiabatic ionization energy and the first singlet–triplet splitting of the amidogen radical (NH2) have been determined by high-level ab initio quantum chemistry based on the coupled-cluster approach (90 041 and 10 319 cm−1, respectively) and by high-resolution pulsed-field-ionization zero-kinetic-energy (PFI-ZEKE) photoelectron spectroscopy (90 083.8 ± 1.0 and 10 222.0 ± 1.3 cm−1, respectively). A comparison between the theoretical and experimental values demonstrates the predictive powers of high-level ab initio theory in the derivation of the thermochemical properties of small molecular systems. The absolute accuracy of better than 100 cm−1 alleviates the experimental search for the relevant spectral features.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-05-10 | Molecular Physics |