## Quantum Chemistry, Volume 1Still a best-selling text after a remarkable twenty-four years in print, Don McQuarrie has updated his landmark Quantum Chemistry into a keenly anticipated second edition. Perhaps the biggest change in the years since the first edition appeared is the proliferation of computational chemistry programs that are available to calculate molecular properties. McQuarrie has presented step-by-step SCF calculations of a helium atom in Chapter 9 and a hydrogen molecule in Chapter 10, in addition to including an entire chapter on the Hartree-Fock method and post-Hartree-Fock methods for the calculation of molecular properties. Most molecular calculations nowadays use Gaussian orbitals, and they are introduced here along with the common notation such as HF / STO-6G and HF / 6-31G** to describe the types of calculations involving Gaussian orbitals. The final sections discuss configuration interaction, coupled-cluster theory and density functional theory, at least semi-quantitatively, so that the reader can be aware of the computational methods that are being used currently. Terminology such as CISD, CCSD, and BLPY / 6-31G* is introduced and hands-on molecular calculations for all these methods using computational chemistry programs such as Gaussian and WebMo for a variety of molecules is presented. The book also uses problems to encourage the use of an invaluable National Institute of Science and Technology ( NIST ) website that lists experimental data and the results of various ab initio calculations for hundreds of molecules. Other changes include the discussion of molecular spectroscopy throughout the chapters on the harmonic oscillator and the rigid-rotator. The hydrogen atom, along with its electronic spectroscopy, is discussed in a separate chapter. And in the following chapter, which is devoted entirely to multielectron atoms, a website for Hartree-Fock atomic orbitals is introduced. After learning the structure of these atomic orbitals, they are used to calculate atomic properties for multielectron atoms. The new edition also includes a series of short interchapters called MathChapters placed throughout the book to help students focus on the physical principles being explained rather than struggling with the underlying mathematics. As with the first edition, the book assumes a prerequisite of one year of calculus with no required knowledge of differential equations. Each chapter includes a broad range of problems and exercises. |

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### Índice

MATHCHAPTER A Complex Numbers | 45 |

MATHCHAPTERB Probability and Statistics | 85 |

The Schrodinger Equation and a Particle in a Box | 97 |

MathChapterC Vectors | 129 |

The Postulates and General Principles of Quantum | 143 |

Series and Limits | 197 |

The Harmonic Oscillator and Vibrational | 207 |

Oscillator | 239 |

MATHCHAPTERG Matrices | 367 |

Approximation Methods | 381 |

MATHCHAPTER H Matrix Eigenvalue Problems | 427 |

ManyElectron Atoms | 435 |

One and TwoElectron | 499 |

CHAPTER11 Qualitative Theory of Chemical Bonding | 559 |

The HartreeFockRoothaan Method | 607 |

Answers to the Numerical Problems | 663 |

### Palavras e frases frequentes

angular momentum approximation atomic orbitals basis set Bohr bond length bond order called carbon atom Chapter classical coefficients computational consider constant corresponding curve density derive diatomic molecule differential equation dipole discuss eigenfunctions eigenvalues electron configuration energy levels equal evaluate EXAMPLE frequency Gaussian functions given by Equation gives ground-state electron configuration ground-state energy Hamiltonian operator harmonic oscillator Hartree-Fock Hartree-Fock-Roothaan helium helium atom Hermitian hydrogen atom integral interaction kinetic energy linear combination magnetic field mass MathChapter matrix method minimal basis set molecular orbital theory molecular term symbols notation nuclei obtain orthogonal orthonormal particle perturbation theory physical plotted potential energy quantity Quantum Chemistry quantum mechanics quantum number radiation rotational Schrodinger equation Section Show shown in Figure sin2 Slater determinants Slater orbitals SOLUTION solve spatial spectrum spin orbitals symmetry term symbols transitions trial function vector vibrational wave function wavelength write zero