LEADER 05234nam 22005774a 450 001 9910784570903321 005 20200520144314.0 010 $a1-281-05273-6 010 $a9786611052737 010 $a0-08-048853-6 035 $a(CKB)1000000000363677 035 $a(EBL)294044 035 $a(OCoLC)476056416 035 $a(SSID)ssj0000127720 035 $a(PQKBManifestationID)11140061 035 $a(PQKBTitleCode)TC0000127720 035 $a(PQKBWorkID)10062560 035 $a(PQKB)11308789 035 $a(MiAaPQ)EBC294044 035 $a(Au-PeEL)EBL294044 035 $a(CaPaEBR)ebr10186331 035 $a(CaONFJC)MIL105273 035 $a(PPN)18256911X 035 $a(EXLCZ)991000000000363677 100 $a20010521d2002 uy 0 101 0 $aeng 135 $aurcn||||||||| 181 $ctxt 182 $cc 183 $acr 200 10$aComputational quantum chemistry$b[electronic resource] $ean interactive guide to basis set theory /$fCharles M. Quinn 210 $aSan Diego, Calif. $cAcademic Press$dc2002 215 $a1 online resource (246 p.) 300 $aDescription based upon print version of record. 311 $a0-12-569682-5 320 $aIncludes bibliographical references (p. [229]-230) and index. 327 $aMachine 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. 330 $aComputational 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 606 $aQuantum chemistry$xData processing 606 $aGaussian basis sets (Quantum mechanics) 615 0$aQuantum chemistry$xData processing. 615 0$aGaussian basis sets (Quantum mechanics) 676 $a541.2/8/0285 700 $aQuinn$b Charles M$01584264 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910784570903321 996 $aComputational quantum chemistry$93867930 997 $aUNINA LEADER 04418nam 2200733Ia 450 001 9910788420103321 005 20210624024756.0 010 $a1-283-43042-8 010 $a9786613430427 010 $a3-11-025991-5 024 7 $a10.1515/9783110259919 035 $a(CKB)3360000000338597 035 $a(EBL)799427 035 $a(OCoLC)781726207 035 $a(SSID)ssj0000560287 035 $a(PQKBManifestationID)12215658 035 $a(PQKBTitleCode)TC0000560287 035 $a(PQKBWorkID)10571085 035 $a(PQKB)10382817 035 $a(MiAaPQ)EBC799427 035 $a(DE-B1597)171714 035 $a(OCoLC)778599563 035 $a(DE-B1597)9783110259919 035 $a(Au-PeEL)EBL799427 035 $a(CaPaEBR)ebr10515817 035 $a(CaONFJC)MIL343042 035 $a(PPN)159183421 035 $a(EXLCZ)993360000000338597 100 $a20110728d2011 uy 0 101 0 $aeng 135 $aurnn#---|u||u 181 $ctxt 182 $cc 183 $acr 200 00$aTopics in Oceanic morphosyntax$b[electronic resource] /$fedited by Claire Moyse-Faurie, Joachim Sabel 210 $aBerlin ;$aBoston $cDe Gruyter Mouton$d2011 215 $a1 online resource (352 p.) 225 0 $aTrends in linguistics. Studies and Monographs ;$v239 300 $aDescription based upon print version of record. 311 0 $a3-11-025989-3 320 $aIncludes bibliographical references and index. 327 $tFront matter --$tTable of contents --$tIntroduction /$rMoyse-Faurie, Claire / Sabel, Joachim --$tPart one: Sentential syntax and sentence types --$tDeriving linear order in OV/VO languages: evidence from Oceanic languages /$rSabel, Joachim --$tQuestions and answers in Niuean /$rMassam, Diane / Starks, Donna / Ikiua, Ofania --$tQuestions and word order in Polynesian /$rPotsdam, Eric / Polinsky, Maria --$tNominalization and exclamation in Oceanic languages /$rMoyse-Faurie, Claire --$tPart two: Nominal morphosyntax --$tTwo or three things in the Unua noun phrase /$rPearce, Elizabeth --$tNoun incorporation in Saliba /$rMargetts, Anna --$tNoun-phrase conjunction in Austronesian languages: additive, inclusory and comitative strategies /$rBril, Isabelle --$tPart three: Historical developments --$tNeither accusative nor ergative: an alternative analysis of case in Eastern Polynesian /$rOtsuka, Yuko --$tGrammaticalization of Tahitian mea 'thing, matter' into a stative aspect /$rVernaudon, Jacques --$tSubject index --$tLanguage index 330 $aThis monograph is a collection of selected papers on Oceanic languages. For the first time, aspects of the morphology and syntax of Oceanic languages such as the encoding of sentence types, the structure of the noun phrase, noun incorporation, constituent order, and ergative vs. accusative alignment are discussed from a comparative point of view, thus drawing attention to genetic, areal and language-specific features. The individual papers are based on the field work of the authors on lesser-described and endangered languages and are basically descriptive studies. At the same time they also explore the theoretical implications of the data presented and analyzed, as well as the historical development of certain morpho-syntactic phenomena, without basing these explorations on a single theoretical framework. The book provides new insights into the morphosyntactic structures of Oceanic languages and is of interest primarily for linguists working on Austronesian, in particular Melanesian, Micronesian, and Polynesian languages, but also for typologists and linguists working on language change. 410 0$aTrends in Linguistics. Studies and Monographs [TiLSM] 606 $aAustronesian languages$xMorphology 606 $aAustronesian languages$xSyntax 606 $aAustronesian languages$xGrammar 610 $aOceanic/Austronesian Languages. 610 $aSyntax. 610 $aTypology. 615 0$aAustronesian languages$xMorphology. 615 0$aAustronesian languages$xSyntax. 615 0$aAustronesian languages$xGrammar. 676 $a499/.5 686 $aEF 1500$2rvk 701 $aMoyse-Faurie$b Claire$01100829 701 $aSabel$b Joachim$f1962-$0298080 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910788420103321 996 $aTopics in Oceanic morphosyntax$93825519 997 $aUNINA