The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study.
نویسندگان
چکیده
The Sm+O chemiionization reaction has been investigated theoretically using a method that allows for correlation and relativistic effects. Potential energy curves have been calculated for several electronic states of SmO and SmO+. Comparison with available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemiionization reaction Sm+O is proposed. The importance of spin-orbit coupling in the excited states of SmO, in allowing this chemiionization reaction to take place, has been revealed by these calculations. This paper shows the metal-plus-oxidant chemiionization reaction.
منابع مشابه
Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid
Antioxidants are compounds which can prevent biological and chemical substances from oxidative damage by reactive oxygen species. Flavonoids are the most important class of polyphenolic compounds that because of their antioxidant characters possess biological activities and pharmacological effects. Chrysin-6-C-fucopyranoside and chrysin-3-malonyl-6-C-fucopyranoside are mono C-glycosyl derivativ...
متن کاملThe investigation of different properties of Sarin: A theoretical study
At the present study, different properties of Sarin with the formula [(CH3)2CHO]CH3POF was studiedin gas phase. Geometrical optimizations of Sarin, single point calculation, NMR and Electricalparameters were carried out in gas phase with the Hartee -Fock method coupled to 6-31g* basis setsfor all atoms. The results obtained from a comparison between tables and charts came up fordiscussion and a...
متن کاملAb initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...
متن کاملAdsorption of ozone molecules on AlP-codoped stanene nanosheet: A density functional theory study
Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...
متن کاملTheoretical study of the gas-phase chemiionization reactions La + O and La + O2.
The La + O and La + O 2 chemiionization reactions have been investigated with quantum chemical methods. For La + O 2(X (3)Sigma g) and La + O 2(a (1)Delta g), the chemiionization reaction La + O 2 --> LaO 2 (+) + e (-) has been shown to be endothermic and does not contribute to the experimental chemielectron spectra. For the La + O 2(X (3)Sigma g) reaction conditions, chemielectrons are produce...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- The Journal of chemical physics
دوره 120 21 شماره
صفحات -
تاریخ انتشار 2004