Computational quantum chemistry an interactive guide to basis set theory /
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| Format: | Electronic eBook |
| Language: | English |
| Published: |
San Diego, Calif. :
Academic Press,
c2002.
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| Subjects: | |
| Online Access: | An electronic book accessible through the World Wide Web; click to view |
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| 008 | 010521s2002 caua sb 001 0 eng | ||
| 010 | |z 2001091370 | ||
| 020 | |z 0125696825 (w/CD-ROM component : acid-free paper) | ||
| 020 | |z 0125696833 (printed on CD) | ||
| 035 | |a (CaPaEBR)ebr10186331 | ||
| 035 | |a (OCoLC)648303090 | ||
| 040 | |a CaPaEBR |c CaPaEBR | ||
| 050 | 1 | 4 | |a QD462.6.D38 |b Q35 2002eb |
| 082 | 0 | 4 | |a 541.2/8/0285 |2 21 |
| 100 | 1 | |a Quinn, Charles M. | |
| 245 | 1 | 0 | |a Computational quantum chemistry |h [electronic resource] : |b an interactive guide to basis set theory / |c Charles M. Quinn. |
| 260 | |a San Diego, Calif. : |b Academic Press, |c c2002. | ||
| 300 | |a viii, 237 p. : |b col. ill. | ||
| 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. | |
| 533 | |a Electronic reproduction. |b Palo Alto, Calif. : |c ebrary, |d 2013. |n Available via World Wide Web. |n Access may be limited to ebrary affiliated libraries. | ||
| 650 | 0 | |a Quantum chemistry |x Data processing. | |
| 650 | 0 | |a Gaussian basis sets (Quantum mechanics) | |
| 655 | 7 | |a Electronic books. |2 local | |
| 710 | 2 | |a ebrary, Inc. | |
| 856 | 4 | 0 | |u http://site.ebrary.com/lib/daystar/Doc?id=10186331 |z An electronic book accessible through the World Wide Web; click to view |
| 908 | |a 170314 | ||
| 942 | 0 | 0 | |c EB |
| 999 | |c 82964 |d 82964 | ||