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- W4386778986 abstract "This chapter reviews the primary goals of molecular quantum mechanics, which is to solve the time-independent Schrödinger equation. It determines the electronic structures of atoms and molecules, with the modern emphasis on molecules of ever greater complexity. It also introduces some of the computational techniques that are used to solve the Schrödinger equation for electrons in molecules, such as establishing the equations that are used and describe some of the approximations that make the computations feasible. The chapter talks about the Born–Oppenheimer approximation, focusing on the solution of the electronic Schrödinger equation. In an <italic>ab initio</italic> calculation, a model is chosen for the electronic wavefunction and is solved using as input only the values of the fundamental constants and the atomic numbers of the nuclei." @default.
- W4386778986 created "2023-09-16" @default.
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- W4386778986 date "2010-11-11" @default.
- W4386778986 modified "2023-09-27" @default.
- W4386778986 title "Molecular rotations and vibrations" @default.
- W4386778986 doi "https://doi.org/10.1093/hesc/9780199541423.003.0010" @default.
- W4386778986 hasPublicationYear "2010" @default.
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