Universal scaling features of spectroscopic constants for diatomic systems.
نویسندگان
چکیده
Based on a new criterion that was proposed to search for the universality of spectroscopic constants for bound ground-state diatomics [R. H. Xie and P. S. Hsu, Phys. Rev. Lett. 96, 243201 (2006)], we have found universal scaling relations between spectroscopic constants of diatomic systems with s-, p-, and d-type valence-shell constituents. Our study suggests a useful empirical approach for the prediction of molecular spectroscopic constants.
منابع مشابه
Determination 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 کاملDensity functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules
The reliability of density functional theory and other electronic structure methods is examined for anharmonicities and spectroscopic constants of the ground electronic states of several diatomic molecules. The equilibrium bond length re , harmonic vibrational frequency ve , vibrational anharmonicity vexe , rotational constant Be , centrifugal distortion constant D̄e , and vibration-rotation int...
متن کاملPrediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory
Spectroscopic constants of the ground and next seven low-lying excited states of diatomic molecules CO, N2, P2, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time-dependent density functional theory (TD-DFT) and a recently developed Slater type basis set, ATZP. Spectroscopic constants, including the equilibrium distances r(e), harmonic vibrationa...
متن کاملStudies of a Tripodal Biomimetic Siderophore Analog: An Efficient Encapsulation for Fe(III) Ion
A new tris-(2-aminoethyl)amine (TREN) capped tripodal Schiff base ligand has been developed by mimicking structural features of a natural siderophore, Bacillibactin, by substituting the catechol units with salicylaldehyde and employing amino acid as spacer. Synthesis of the ligand N-[2-[bis[2-[[2-[(2-hydroxyphenyl)methylamino]acetyl] amino]ethyl]amino]ethyl]-2-[(2-hydroxyphenyl)methylamino]...
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 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 125 10 شماره
صفحات -
تاریخ انتشار 2006