Pre-Born–Oppenheimer energies, leading-order relativistic and QED corrections for electronically excited states of molecular hydrogen
نویسندگان
چکیده
For rovibronic states corresponding to the B and B′1Σu+ electronic of hydrogen molecule, pre-Born–Oppenheimer (four-particle) non-relativistic energy is converged a 1–3 parts-per-billion relative precision. The four-particle appended with leading-order relativistic, leading- estimated higher-order quantum-electrodynamics corrections. resulting term values referenced ground state are obtained in an excellent agreement experimental results. Further results reported discussed for other assignable C1Πu EF,GK, HH1Σg+ states.
منابع مشابه
Relativistic Corrections in a Series of Helium Excited States
The irnportance of relativistic and radiative corrections in atomic and molecular systems bas been emphasïzed by several authors [1,2] _ The usual point of departure has been the Breit equation [3], a generahzation of the Dirac equation representing two relativistic particles in an external fïeId. This theory is beheved to be correct to terms of order (v/c)~. In this paper we propose to calcula...
متن کاملQED and relativistic corrections in superheavy elements
In this paper we review the different relativistic and QED contributions to energies, ionic radii, transition probabilities and Landé g-factors in super-heavy elements, with the help of the MultiConfiguration Dirac-Fock method (MCDF). The effects of taking into account the Breit interaction to all orders by including it in the self-consistent field process are demonstrated. State of the art rad...
متن کاملElectronically Excited States of Interstellar Anions
In the search for carriers of the diffuse interstellar bands (DIBs), a nearly ubiquitous, as-of-yet unattributed interstellar absorption spectrum, new theories are being proffered to explain this astronomical phenomenon. One of these is that rarely occurring excited states of anions may be responsible for some of these features. Using state-of-the-art quantum chemical techniques we examine near...
متن کاملLeading quantum gravitational corrections to QED
We consider the leading post-Newtonian and quantum corrections to the non-relativistic scattering amplitude of charged spin1 2 fermions in the combined theory of general relativity and QED. The coupled Dirac-Einstein system is treated as an effective field theory. This allows for a consistent quantization of the gravitational field. The appropriate vertex rules are extracted from the action, an...
متن کاملOn the electronically excited states of uracil.
Vertical excitation energies in uracil in the gas phase and in water solution are investigated by the equation-of-motion coupled-cluster and multireference configuration interaction methods. Basis set effects are found to be important for converged results. The analysis of electronic wave functions reveals that the lowest singlet states are predominantly of a singly excited character and are th...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecular Physics
سال: 2023
ISSN: ['1362-3028', '0026-8976']
DOI: https://doi.org/10.1080/00268976.2022.2163714