QCISD(T) (full)/6-311 ++G(3df,3pd), QCISD(T) (full)/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ calculations are performed for some NH2 and NH3 neutrals and cations. Based on the calculations we assess the dissociation and ionization energies of these molecules reported earlier and point out that the large
Ab initio calculation of the K-shell excitation and ionization energies of CH4, NH3, H2O, and HF
β Scribed by P.W. Deutsch; L.A. Curtiss
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 458 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Energy levels and ionization potentials for the NH4, H30 and H2F radicals are predicted using core analogies applied to the K-shell electron energy loss spectra of CHa, NH3 and HzO. respectively. In the case of the ammonium radical (NH4) excellent agreement is obtained with the results from theoreti
Hydrogen exchange reactions between lithium and sodium compounds, MX (M = Li: X = H, CH3, NH2, OH, F; M = Na: X = CH3), and the corresponding hydrides, HX, have been modelled by means of ab initio calculations including electron correlation and zero point energy (ZPE) corrections. Small or no activa
An MP4 full,SDTQ r6-311qqG d,p rrMP2 full r6-311qq Ε½ . G d,p ab initio study was performed of the reactions of formyl and isoformyl cations with H O and NH , which play an important role in flame and 2 3 interstellar chemistries. Two different confluent channels were located leading to CO q H O q r
Ab initio calculations, at several levels of theory including density functional calculations, have been performed with a high level basis set for the two lowest energy states of Ge(CH 3 ) 2 . The ground-state singlet configuration, at the B3PW91/"6-311G\*" level of theory, is one in which the methy
A transformation of the transverse Coulomb vector potential was implemented to calculate molecular magnetic properties via the random-phase Ε½ . approximation RPA within the framework of a ''longitudinal gauge.'' In this gauge, the diamagnetic contribution to magnetic susceptibility is a tensor with