Browsing by Subject "Equations"
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Item Fourth-order vibrational perturbation theory(VPT4) : analytic expressions and applications(2018-10-08) Gong, Justin.; Henkelman, Graeme; Stanton, John; Makarov, Dmitrii; Anslyn, Eric; Heinzen, DanielAn analytic derivation of fourth order vibrational perturbation theory (VPT4) based on the Watson Hamiltonian in rectilinear coordinates is presented along with equations for [two different] anharmonic constants that appear in the expression for the vibrational energy. The framework and procedure involved in calculating these anharmonic constants is detailed, and the various numerical checks for the equations are described. This method is then used to calculate vibrational energy levels of water and formaldehyde with VPT4 at the CCSD(T)/ANO1 level. VPT4 vibrational levels are shown to be closer to exact variational results than VPT2 for the examples studied.Item The solving of electric circuits by means of general equations(1935) Brown, Lawrence Edward; Brown, S. Leroy (Simpson Leroy), 1881-1966