cam a22 4 4500 528966243 CHVBK 20201017113529.0 m d cr |n |||||||| 180926s2002 caua sb 001 0 eng d 0-12-569682-5 (w/CDROM component : acidfree paper) 0-12-569683-3 (printed on CD) (SERSOL)ssj0000127720 (NEBIS)009819638 (WaSeSS)ssj0000127720 CaPaEBR CaPaEBR WaSeSS QD462.6.D38 Q35 2002eb 541.2/8/0285 21 Quinn Charles M. Computational quantum chemistry [Elektronische Daten] an interactive guide to basis set theory Charles M. Quinn San Diego, Calif Academic Press c2002 1 online resource (viii, 237 p.) col. ill Includes bibliographical references (p. [229]-230) and index. 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. Lizenzbedingungen können den Zugang einschränken. License restrictions may limit access. Quantum chemistry Data processing Gaussian basis sets (Quantum mechanics) COMPUTERANWENDUNGEN IN DER CHEMIE ger (ETHUDK)000043126 ethudk QUANTENCHEMIE ger (ETHUDK)000016201 ethudk u QUANTENCHEMIE ger 541.5,9 nebis E1 u COMPUTERANWENDUNGEN IN DER CHEMIE ger 54%519.68 nebis E1 u QUANTUM CHEMISTRY eng 541.5,9 nebis E1 u CHIMIE QUANTIQUE fre 541.5,9 nebis E1 u APPLICATIONS INFORMATIQUES EN CHIMIE fre 54%519.68 nebis E1 u COMPUTER APPLICATIONS IN CHEMISTRY eng 54%519.68 nebis E1 ebrary, Inc. https://ebookcentral.proquest.com/lib/unibern/detail.action?docID=294044 Uni Bern: Volltext BK020053 XK020053 XK020000 Ebook Central All Subscribed Titles E-Books von 360MarcUpdates EText nebis ED ETH-BIBElsevier-Link nebis ER E01-Elsevier nebis ER noalma ids I 047 E01-20020429 NEBIS E01 E01 EL IDSBB B405 B405 405VT NELB4051809 IDSBB 100 1- Quinn Charles M. IDSBB 710 2- ebrary, Inc IDSBB 856 40 https://ebookcentral.proquest.com/lib/unibern/detail.action?docID=294044 Uni Bern: Volltext NEBIS 700 1- Quinn Charles M. NEBIS 856 -- http://sfx.ethz.ch/sfx_locater?sid=ALEPH:EBI01&genre=book&isbn=9780125696821&rft.local_attribute=esd Online via SFX Volltext SWISSBIB 278962505