Analytical theory of NEXAFS from diatomic molecules.
نویسندگان
چکیده
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 predictions are confirmed by comparisons with computer simulations of NEXAFS spectra for gas-phase N2 and O2 molecules.
منابع مشابه
On the dependence with bond lengths of the observed energies of NEXAFS resonances of diatomic molecules
An analytical theory is developed for the position of the resonances in near-edge X-ray absorption fine structure (NEXAFS) which yields extremely good agreement with experiment and allows a universal curve to be calculated for the resonance energies. The analytical calculations indicates that, if scattering events are taken as purely atomic, the product kp = constant, where k is the wavevector ...
متن کاملDetermination of e ω , e e x ω , e B , and e α using potential energy functions for heteronuclear diatomic molecules via spreadsheet program
In order to represent the potential energy function over the whole range of R, many potentialenergy functions have been proposed. In the present paper, we employ many potential energyfunctions, to use Numerov method for solving the nuclear Schrödinger equation for the IFmolecule, as an example of a heteronuclear diatomic molecules. Then we determine thespectroscopic constants eω , e e x ω , e B...
متن کاملLennard-Jones Energy Parameter for Pure Fluids from Scaled Particle Theory
By considering the fact that the surface tension of a real fluid arises from a combination of both repulsive and attractive forces between molecules, a new expression for the interfacial tension has been derived from scaled particle theory (SPT) based on the work of cavity formation and the interaction energy between molecules. At the critical temperature, the interfacial tension between c...
متن کاملCalculation of Franck-Condon Factors for a Number of Band Systems of Diatomic Molecules Using Hua Potential
This work deals with the calculation of Franck-Condon factors using Hua potential function for the first time. The advantages of this function have been mentioned, and the numerical methods are used to obtain Franck-Condon factors for the following band systems: Agreement between the values of this work and those obtained from other works is quite good that verifies the reliability...
متن کامل1/N expansion in the vibron model: Diatomic molecules
Using angular-momentum-projected mean-field theory, we develop 1/N expansion solutions for the vibron model of diatomic molecules. Analytic expressions of spectroscopic accuracy are derived for rotationalvibrational energy levels and for the intensities of transitions among them. The results are used in a systematic study of diatomic molecules in the vibron model with a view to finding appropri...
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:
- Physical review. B, Condensed matter
دوره 53 15 شماره
صفحات -
تاریخ انتشار 1996