Institute of Materials and Environmental Chemistry

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19952019

most citedRecommended isolated-line profile for representing high-resolution spectroscopic transitions (IUPAC Technical Report)

300 citations

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Showing 2019 · physics.chem-phShow all

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physics.chem-ph2019★ 1 cited

Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= R $_{C 1}^{- n}$ R $_{D 1}^{- m}$ , R $_{C 1}^{- n}$ r $_{12}^{- m}$ , r $_{12}^{- n}$ r $_{13}^{- m}$

Sandor Kristyan

The equations derived help to evaluate semi-analytically (mostly for k=1,2 or 3) the important Coulomb integrals Int rho(r1)...rho(rk) W(r1,...,rk) dr1...drk, where the one-electro…

physics.chem-ph2019

Quasi-linear buildup of Coulomb integrals via the coupling strength parameter in the non-relativistic electronic Schrodinger equation

Sandor Kristyan

The non-relativistic electronic Hamiltonian, Hkin + Hne + aHee, is linear in coupling strength parameter (a), but its eigenvalues (electronic energies) have only quasi-linear depen…

Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= RC1−n​RD1−m​, RC1−n​r12−m​, r12−n​r13−m​

Quasi-linear buildup of Coulomb integrals via the coupling strength parameter in the non-relativistic electronic Schrodinger equation

Semi-analytic Evaluation of 1, 2 and 3-Electron Coulomb Integrals with Gaussian expansion of Distance Operators W= R $_{C 1}^{- n}$ R $_{D 1}^{- m}$ , R $_{C 1}^{- n}$ r $_{12}^{- m}$ , r $_{12}^{- n}$ r $_{13}^{- m}$