Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field
نویسندگان
چکیده
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-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule. ! 2017 Elsevier B.V. All rights reserved.
منابع مشابه
Darwin 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 کاملBorn-Oppenheimer and non-Born-Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians.
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 ...
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 کاملAccurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of D2 with including relativistic corrections.
In this work we report very accurate variational calculations of the complete pure vibrational spectrum of the D(2) molecule performed within the framework where the Born-Oppenheimer (BO) approximation is not assumed. After the elimination of the center-of-mass motion, D(2) becomes a three-particle problem in this framework. As the considered states correspond to the zero total angular momentum...
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 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:
دوره شماره
صفحات -
تاریخ انتشار 2017