Accurate potential energy curves for HeO-, NeO-, and ArO-: spectroscopy and transport coefficients.
نویسندگان
چکیده
We calculate accurate potential energy curves for HeO(-), NeO(-), and ArO(-), including the full counterpoise correction and allowing for spin-orbit effects. Comparison with previous curves is presented, where these are available. The three curves, (2)Sigma(12) (+), (2)Pi(12), and (2)Pi(32), are used to derive spectroscopic constants and to calculate the transport coefficients for O(-) moving in a bath of the respective rare gas. Conclusions are made based on a comparison with the available data.
منابع مشابه
Ab initio study of the second virial coefficient protein — protein on the basis of intermolecular potential energy surface
Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...
متن کاملSpectroscopy of Na¿"Rg and transport coefficients of Na¿ in Rg„RgÄHe–Rn..
High-level ab initio calculations are used to obtain accurate potential energy curves for Na•Kr, Na•Xe, and Na•Rn. These data are used to calculate spectroscopic parameters for these three species, and the data for the whole Na•Rg series (Rg5He–Rn) are compared. Potentials for the whole series are then used to calculate both mobilities and diffusion coefficients for Na moving through a bath of ...
متن کاملPolysulfone-based Anion Exchange Membranes for Potential Application in Solid Alkaline Fuel Cells
In present research work, anion exchange membranes based on quaternized polysulfone with ammonium cation moieties (QAPSF) were prepared by chloromethylation, amination and alkalization. The chloromethylated polysulfone were characterized by 1HNMR spectroscopy and functionalization degree was determined according to peak area integration. Ion transport properties (ionic conductivity, ion exchang...
متن کاملSpectroscopy of K¿"Rg and transport coefficients of K¿ in Rg „RgÄHe–Rn..
Ab initio calculations employing the coupled-cluster method, with single and double substitutions and accounting for triple excitations noniteratively @CCSD~T!#, are used to obtain accurate potential energy curves for the K•He, K•Ne, K•Ar, K•Kr, K•Xe, and K•Rn cationic complexes. From these potentials, rovibrational energy levels and spectroscopic parameters are calculated. In addition, mobilit...
متن کاملSpectroscopy of K+ x Rg and transport coefficients of K+ in Rg (Rg=He-Rn).
Ab initio calculations employing the coupled-cluster method, with single and double substitutions and accounting for triple excitations noniteratively [CCSD(T)], are used to obtain accurate potential energy curves for the K(+)He, K(+)Ne, K(+)Ar, K(+)Kr, K(+)Xe, and K(+)Rn cationic complexes. From these potentials, rovibrational energy levels and spectroscopic parameters are calculated. In addit...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 122 11 شماره
صفحات -
تاریخ انتشار 2005