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searching for Born–Oppenheimer approximation 10 found (73 total)

alternate case: born–Oppenheimer approximation

Beryllium monohydride (332 words) [view diff] exact match in snippet view article find links to article

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 (2,331 words) [view diff] exact match in snippet view article find links to article

mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is

Coupled cluster (4,353 words) [view diff] exact match in snippet view article find links to article

Schrödinger equation within the given basis set, within the Born–Oppenheimer approximation (although schemes have also been drawn up to work without the

Qbox (679 words) [view diff] exact match in snippet view article find links to article

Functional Theory. Simulations can be performed either within the Born-Oppenheimer approximation or using Car-Parrinello molecular dynamics. The electronic ground

James Kay Graham Watson (422 words) [view diff] exact match in snippet view article find links to article

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 (1,366 words) [view diff] case mismatch in snippet view article find links to article

Bunker; R.E. Moss (1980). "The Effect of the Breakdown of the Born-Oppenheimer Approximation on the Rotation-Vibration Hamiltonian of a Triatomic Molecule"

Sourav Pal (1,877 words) [view diff] no match in snippet view article find links to article

ab initio molecular dynamics using Gaussian basis sets and Born- Oppenheimer approximation to study reactions of finite-sized molecules. His study on

Basis set (chemistry) (4,947 words) [view diff] exact match in snippet view article

determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO+MO/HF theory". International Journal of Quantum

Computational chemistry (8,359 words) [view diff] case mismatch in snippet view article find links to article

Laurie J. (October 1998). "Chemical Reaction Dynamics Beyond the Born-Oppenheimer Approximation". Annual Review of Physical Chemistry. 49 (1): 125–171. Bibcode:1998ARPC

Pseudo Jahn–Teller effect (5,604 words) [view diff] case mismatch in snippet view article find links to article

(1 January 1984). "Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation". Advances in Chemical Physics. Hoboken, NJ, USA: John Wiley