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Find link is a tool written by Edward Betts .
searching for Born–Oppenheimer approximation 9 found (73 total)
alternate case: born–Oppenheimer approximation
Beryllium monohydride
(332 words)
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important benchmark system for studying the breakdown of the Born -Oppenheimer approximation . Due to its simplicity, BeH is expected to be present in astronomical
Molecular mechanics
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mechanics uses classical mechanics to model molecular systems. The Born –Oppenheimer approximation is assumed valid and the potential energy of all systems is
Qbox
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Functional Theory. Simulations can be performed either within the Born -Oppenheimer approximation or using Car-Parrinello molecular dynamics. The electronic ground
Coupled cluster
(4,353 words)
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Schrödinger equation within the given basis set, within the Born –Oppenheimer approximation (although schemes have also been drawn up to work without the
James Kay Graham Watson
(422 words)
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description of molecular ro-vibrational dynamics within the Born -Oppenheimer approximation . He was a Fellow of the Royal Society, the Royal Society of
Philip Bunker
(1,357 words)
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Bunker; R.E. Moss (1980). "The Effect of the Breakdown of the Born -Oppenheimer Approximation on the Rotation-Vibration Hamiltonian of a Triatomic Molecule"
Computational chemistry
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Laurie J. (October 1998). "Chemical Reaction Dynamics Beyond the Born -Oppenheimer Approximation ". Annual Review of Physical Chemistry. 49 (1): 125–171. Bibcode:1998ARPC
Basis set (chemistry)
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determination of nuclear and electronic wave functions without Born -Oppenheimer approximation : Ab initio NO+MO/HF theory". International Journal of Quantum
Pseudo Jahn–Teller effect
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(1 January 1984). "Multimode Molecular Dynamics Beyond the Born -Oppenheimer Approximation ". Advances in Chemical Physics. Hoboken, NJ, USA: John Wiley