## Computational Molecular SpectroscopyThis book describes the use of modern computational methods in predicting high resolution molecular spectra, which allows the experimental spectroscopist to interpret and assign real spectra. * Offers a comprehensive treatment of modern computation techniques. * Provides a collection of material from different areas of theoretical chemistry and physics. * Bridges the gap between traditional quantum chemistry and experimental molecular spectroscopy. |

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### Contents

The BornOppenheimer approximation | 3 |

Ab initio determination of accurate ground electronic state potential energy | 15 |

intermolecular forces | 69 |

Copyright | |

18 other sections not shown

### Common terms and phrases

applications approach approximation atoms basis basis set becomes bending bond Bunker calculations Chem classical cluster complex components computational configuration considered constants contributions coordinates corrections correlation corresponding coupling curves defined depends derivatives described determined diagonal discussed dynamics effective electronic employed equation et al example excited expansion experimental expression field Figure force frequency geometry give given ground Hamiltonian harmonic important included initio integrals interaction Jensen Lett levels limit linear matrix elements mechanical method mode molecular molecules motion normal nuclear observed obtained operator orbitals parameters perturbation theory Peyerimhoff Phys possible potential energy problem properties quantum quantum mechanical reference relativistic respectively rotational separation shows space spectra Spectrosc spectroscopy spectrum spin-orbit splitting stretching structure surface symmetry Table theory transformation transition treatment values vibrational wave function wavefunctions wavepacket