Computational quantum chemistry : an interactive guide to basis set theory / / Charles M. Quinn.

• Author: ProQuest (Firm); Quinn, Charles M.
• TeilnehmendeR: ProQuest (Firm)
• Year of Publication: 2002
• Language: English
• Physical Description: viii, 237 p. :; col. ill.

Table of Contents

• Machine generated contents note: 1 Essential atomic orbital theory
• 11 Atomic orbitals for the hydrogen atom
• 12 Radial distribution functions for the hydrogen atom
• 13 Radial wave functions for many-electron atoms
• 14 Slater-type orbitals
• 15 Gaussian-type functions-the Isto-3g) minimal basis set
• 16 isto-ng) basis sets
• 17 Scaling factors
• 18 The (4s/2s) basis set, polarization and scaling factors for molecular
• environments
• 19 Gaussian-lobe and other Gaussian basis sets
• 2 Numerical integration
• 21 Numerical integration
• 22 Application of Simpson's rule to calculate a normalization integral
• 23 Calculations of normalization constants over the angular coordinates
• 24 Numerical integration in a cylindrical volume: diatomic and linear
• molecular geometries
• 25 Calculation of the overlap integral between Is orbitals in a Gaussian
• basis
• 26 Designing Gaussian basis sets to model Slater orbitals
• 3 Orthonormality
• 31 Orthonormality in Slater orbital and basis set theory
• 32 Orthonormality and Slater orbitals
• 33 Orthonormality and Gaussian orbitals
• 34 Orthonormality and double-zeta Slater orbitals
• 35 Orthonormality and split-basis or double-zeta Gaussian basis sets
• 36 The Jacobi transformation, diagonalization of a symmetric matrix and
• canonical orthogonalization
• 37 The S-1/2 'trick'
• 38 Symmetric orthonormalization
• 4 The hydrogen atom -numerical solutions
• 41 Eigenvalue calculations for hydrogen based on analytical functions
• 42 Calculations using Slater orbitals
• 43 Calculations with Gaussian functions
• 44 Calculations with split-basis [split-valence] sets
• 45 Review of results for the ls and 2s orbital energies in hydrogen
• 5 The helium atom and the self-consistent field
• 51 Hartree's analysis of the helium atom problem
• 52 Calculations with modified hydrogen atom wave functions
• 53 The Hall-Roothaan equations, the orbital approximation and
• the modem Hartree-Fock self-consistent field method
• 54 Calculations using Slater DZ functions
• 55 Gaussian basis set calculations for the helium atom-two-electron
• integrals over Gaussian basis functions
• 56 A HFS-SCF calculation with split-basis 14-31) for helium
• 57 Helium, singlet and triplet excited states, electron spin and the role
• of the Exchange integral
• 6 One- and two-electron diatoms
• 61 Calculations using hydrogen Is orbitals
• 62 Sto-3g calculations for H2+
• 63 Calculations using Gaussian basis sets with the exact evaluation of
• integrals using Fourier transforms
• 64 Calculations involving the two-electron terms; the Isto-3g)
• HF-SCF results for dihydrogen
• 65 The standard form for the results of HFS-SCF calculations
• 66 The Isto-3g) HFS-SCF calculation for HeH+
• 67 Polarization functions, Gaussian lobes and higher-order Gaussian
• basis sets
• 68 Epilogue.