Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.This can be done by choosing C to be the matrix that diagonalises the translation -free instantaneous inertia tensor and this is ... However, if this choice is made, then the resulting Hamiltonian is quite inappropriate for the study of molecules because ... Thus, for a molecule like ammonia, this happens at what is usually thought of as its equilibrium geometry. ... Why these broken symmetry solutions to the clamped nucleus problem turn out to be so effective in practice has been a vexinganbsp;...

Title | : | Theoretical Chemistry in Belgium |

Author | : | Benoit Champagne, Michael S. Deleuze, Frank De Proft, Tom Leyssens |

Publisher | : | Springer Science & Business Media - 2013-10-16 |

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