## Quantum ChemistryLowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises. * Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems * Provides thorough treatment of the simple systems basic to this subject * Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry * Treats MO theory from simple Huckel through ab intio methods in current use * Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules * Presents group theory in a context of MO applications * Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions develops MO theory of periodic systems, with applications to organic polymers. |

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### Contents

Classical Waves and the TimeIndependent Schrodinger Wave Equation | 1 |

Quantum Mechanics of Some Simple Systems | 27 |

The OneDimensional Harmonic Oscillator | 69 |

The Hydrogenlike Ion Angular Momentum and the Rigid Rotor | 89 |

ManyElectron Atoms | 127 |

Postulates and Theorems of Quantum Mechanics | 166 |

The Variation Method | 190 |

The Simple Huckel Method and Applications | 244 |

Qualitative Molecular Orbital Theory | 484 |

Molecular Orbital Theory of Periodic Systems | 526 |

Useful Integrals | 582 |

Angular Momentum Rules | 591 |

The Pairing Theorem | 601 |

Derivation of the HartreeFock Equation | 614 |

The Virial Theorem for Atoms and Diatomic Molecules | 626 |

Braket Notation | 629 |

Splitting Constants | 271 |

Matrix Formulation of the Linear Variation Method | 308 |

The Extended Huckel Method | 324 |

The SCFLCAOMO Method and Extensions | 348 |

TimeIndependent RayleighSchrodinger Perturbation Theory | 391 |

Group Theory | 429 |

Appear | 465 |

Values of Some Useful Constants and Conversion Factors | 631 |

Group Theoretical Charts and Tables | 638 |

Hints for Solving Selected Problems | 651 |

Answers to Problems | 654 |

Index | 691 |

### Common terms and phrases

angular momentum antibonding antisymmetric atomic orbitals average axis band basis functions basis set benzene Bloch sums bond lengths bond order butadiene calculation carbon Chapter charge Chem coefﬁcients conﬁguration constant coordinates correlation corresponding deﬁned deﬁnition degenerate density diagram dipole eigenfunctions eigenvalues electron elements energy levels equal evaluate example exponential Figure ﬁnd ﬁnding ﬁnite ﬁrst order gaussian functions gives H¨uckel hamiltonian Hence hydrogen hydrogen atom indicated inﬁnite integral interactions internuclear kinetic energy linear combination lowest lowest-energy magnetic ﬁeld matrix method molecular orbital molecule node nondegenerate normalized nucleus one-dimensional one-electron orbital energies orthogonal overlap pair particle perturbation plane polyacetylene position predict problem produce quantum number reﬂection representation repulsion rotation shown in Fig sketched solutions spin STOs symbol symmetry operations Table total energy unit cell vanish variation vectors wave wavefunction zero