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Computational quantum chemistry : an interactive guide to basis set theory /
| Main Author: | |
|---|---|
| Format: | Printed Book |
| Published: |
San Diego, Calif. :
Academic Press,
c2002.
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| Subjects: | |
| Online Access: | Table of contents Publisher description |
| LEADER | 04049 a2200229 4500 | ||
|---|---|---|---|
| 020 | |a 0125696825 (w/CDROM component : acidfree paper) | ||
| 020 | |a 0125696833 (printed on CD) | ||
| 020 | |a 9780125696821 | ||
| 100 | 1 | |a Quinn, Charles M. | |
| 245 | 1 | 0 | |a Computational quantum chemistry : |b an interactive guide to basis set theory / |c Charles M. Quinn. |
| 260 | |a San Diego, Calif. : |b Academic Press, |c c2002. |9 1519 | ||
| 300 | |a viii, 237 p. : |b col. ill. ; |c 25 cm. + | ||
| 504 | |a Includes bibliographical references (p. [229]-230) and index. | ||
| 505 | 8 | |a 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. | |
| 650 | 0 | |a Gaussian basis sets (Quantum mechanics) | |
| 650 | 0 | |a Quantum chemistry | |
| 856 | 4 | 1 | |3 Table of contents |u http://www.loc.gov/catdir/toc/fy031/2001091370.html |
| 856 | 4 | 2 | |3 Publisher description |u http://www.loc.gov/catdir/description/els031/2001091370.html |
| 906 | |a 7 |b cbc |c orignew |d 2 |e epcn |f 20 |g y-gencatlg | ||
| 955 | |a pc22 05-21-01 |a pv11 2002-04-27 to ASCD |i jp99 2002-04-29 |a jp10 2002-06-04 to BCCD |a aa01 2002-07-10 | ||
| 999 | |c 120944 |d 120944 | ||
| 952 | |0 0 |1 0 |4 0 |6 541_280000000000000_QUI_C |7 0 |9 133029 |a CHE |b CHE |c REF |d 2018-08-15 |i 4572 |l 2 |m 2 |o 541.28 QUI/C |p CHE4572 |r 2013-03-20 |s 2009-11-26 |w 2013-03-02 |y REF | ||