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

Format:

Book

Author/Creator:

Quinn, Charles M.

Language:

English

Subjects (All):

Quantum chemistry--Data processing.

Quantum chemistry.

Gaussian basis sets (Quantum mechanics).

Physical Description:

1 online resource (246 p.)

Edition:

1st ed.

Place of Publication:

San Diego, Calif. : Academic Press, c2002.

Language Note:

English

Summary:

Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution

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.

Notes:

Description based upon print version of record.

Includes bibliographical references (p. [229]-230) and index.

ISBN:

1-281-05273-6

9786611052737

0-08-048853-6

OCLC:

476056416