Born-Oppenheimer and non-Born-Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians.
نویسندگان
چکیده
Molecular Calculations with Explicitly Correlated Gaussians Sergiy Bubin,*,† Michele Pavanello,*,‡ Wei-Cheng Tung, Keeper L. Sharkey, and Ludwik Adamowicz* †Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, United States ‡Department of Chemistry, Rutgers University Newark, Newark, New Jersey 07102, United States Department of Chemistry and Biochemistry and Department of Physics, University of Arizona, Tucson, Arizona 85721, United States
منابع مشابه
Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field
Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-...
متن کاملDarwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations.
The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer (BO) approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are deri...
متن کاملHigh precision variational calculations for the Born-Oppenheimer energies of the ground state of the hydrogen molecule.
Born-Oppenheimer approximation Hylleraas variational calculations with up to 7034 expansion terms are reported for the 1sigma(g)+ ground state of neutral hydrogen at various internuclear distances. The nonrelativistic energy is calculated to be -1.174 475 714 220(1) hartree at R = 1.4 bohr, which is four orders of magnitude better than the best previous Hylleraas calculation, that of Wolniewicz...
متن کاملNon-Born-Oppenheimer correction to the H3+ potential from experimental data.
The spectrum of D3+ is analyzed using a spectroscopically determined effective H3+ potential [B. M. Dinelli, S. Miller, and J. Tennyson, J. Mol. Spectrosc. 1BS, 71 (1994)] and an accurate ab initio potential [G. C. Lie and D. Frye, J. Chem. Phys. 9B, 6784 (1992)]. Calculations suggest that the major error in the potential of Lie and Frye is due to the Born-Oppenheimer approximation. D3+ spectro...
متن کاملAccurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions
Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions Sergiy Bubin,1 Monika Stanke,2 and Ludwik Adamowicz3 1Department of Chemistry, University of Rochester, Rochester, New York 14627, USA 2Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Gr...
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:
- Chemical reviews
دوره 113 1 شماره
صفحات -
تاریخ انتشار 2013