On March 14, 2021, Dempwolff, Adrian L.; Belogolova, Alexandra M.; Trofimov, Alexander B.; Dreuw, Andreas published an article.Recommanded Product: 65-71-4 The title of the article was Intermediate state representation approach to physical properties of molecular electron-attached states: Theory, implementation, and benchmarking. And the article contained the following:
Computational schemes for comprehensive studies of mol. electron-attached states and the calculation of electron affinities (EAs) are formulated and implemented employing the intermediate state representation (ISR) formalism and the algebraic-diagrammatic construction approximation for the electron propagator (EA-ADC). These EA-ADC(n)/ISR(m) schemes allow for a consistent treatment of not only electron affinities and pole strengths up to third-order of perturbation theory (n = 3) but also one-electron properties of electron-attached states up to second order (m = 2). The EA-ADC/ISR equations were implemented in the Q-CHEM program for Sẑ-adapted intermediate states, allowing also open-shell systems to be studied using UHF references For benchmarking of the EA-(U)ADC/ISR schemes, EAs and dipole moments of various electron-attached states of small closed- and open-shell mols. were computed and compared to full CI data. As an illustrative example, EA-ADC(3)/ISR(2) has been applied to the thymine-thymine (6-4) DNA photolesion. (c) 2021 American Institute of Physics. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Recommanded Product: 65-71-4
The Article related to intermediate state representation electron attached mol state propagator method, General Physical Chemistry: Electronic Structure and other aspects.Recommanded Product: 65-71-4
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia