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Computational quantum chemistry [[electronic resource] ] : an interactive guide to basis set theory / / Charles M. Quinn
| Computational quantum chemistry [[electronic resource] ] : an interactive guide to basis set theory / / Charles M. Quinn |
| Autore | Quinn Charles M |
| Pubbl/distr/stampa | San Diego, Calif., : Academic Press, c2002 |
| Descrizione fisica | 1 online resource (246 p.) |
| Disciplina | 541.2/8/0285 |
| Soggetto topico |
Quantum chemistry - Data processing
Gaussian basis sets (Quantum mechanics) |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-05273-6
9786611052737 0-08-048853-6 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 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. |
| Record Nr. | UNINA-9910458088903321 |
Quinn Charles M
|
||
| San Diego, Calif., : Academic Press, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational quantum chemistry [[electronic resource] ] : an interactive guide to basis set theory / / Charles M. Quinn
| Computational quantum chemistry [[electronic resource] ] : an interactive guide to basis set theory / / Charles M. Quinn |
| Autore | Quinn Charles M |
| Pubbl/distr/stampa | San Diego, Calif., : Academic Press, c2002 |
| Descrizione fisica | 1 online resource (246 p.) |
| Disciplina | 541.2/8/0285 |
| Soggetto topico |
Quantum chemistry - Data processing
Gaussian basis sets (Quantum mechanics) |
| ISBN |
1-281-05273-6
9786611052737 0-08-048853-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 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. |
| Record Nr. | UNINA-9910784570903321 |
|
Quinn Charles M
|
||
| San Diego, Calif., : Academic Press, c2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Handbook of Computational Quantum Chemistry [[electronic resource]]
| Handbook of Computational Quantum Chemistry [[electronic resource]] |
| Autore | Cook David B |
| Pubbl/distr/stampa | Newburyport, : Dover Publications, 2012 |
| Descrizione fisica | 1 online resource (1417 p.) |
| Disciplina |
541.280285
541/.28/0285 |
| Collana | Dover Books on Chemistry |
| Soggetto topico |
Quantum chemistry -- Data processing
Quantum chemistry - Data processing Chemistry Physical Sciences & Mathematics Physical & Theoretical Chemistry |
| ISBN |
0-486-13239-0
1-62198-608-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
DOVER BOOKS ON CHEMISTRY; Title Page; Dedication; Copyright Page; Preface to Dover Edition; Preface; Table of Contents; Chapter 1 - Mechanics and molecules; 1.1 Introduction; 1.2 Time-independent Schrödinger equation; 1.3 The Born-Oppenheimer model; 1.4 The Pauli principle; 1.5 The orbital model; 1.6 The determinantal method; 1.7 Physical interpretation; 1.8 Non-determinantal forms; 1.9 The variation principle; 1.10 Summary; Appendix 1.A - Atomic units; Appendix 1.B - Standard Notation for Quantum Chemistry; 1.B.1 Introduction; 1.B.2 The Hamiltonian; 1.B.3 Many-electron wavefunctions
1.B.4 Spin-orbitals1.B.5 Linear expansions for the spatial orbitals; 1.B.6 Primitive Gaussians; 1.B.7 Single determinant energy expression; 1.B.8 Notation for repulsion integrals; 1.B.9 Spatial orbital repulsion integrals; 1.B.10 Basis function repulsion integrals; Chapter 2 - The Hartree-Fock Method; 2.1 Introduction; 2.2 The variational method; 2.3 The differential Hartree-Fock equation; 2.4 Canonical form; 2.5 Orbital energies; 2.6 Physical interpretation; 2.7 Direct parametric minimisation; 2.8 Summary; Appendix 2.A - Single-determinant energy expression; 2.A.1 Introduction 2.A.2 The normalisation integral2.A.3 One-electron terms; 2.A.4 Two-electron terms; 2.A.5 Summary; Chapter 3 - The matrix SCF equations; 3.1 Introduction; 3.2 Notation; 3.3 The expansion; 3.4 The energy expression; 3.5 The numerator: Hamiltonian mean value; 3.6 The denominator: normalisation condition; 3.7 The Hartree - Fock equation; 3.8 "Normalisation" : the Lagrangian; 3.9 Preliminary summary; 3.10 Some technical manipulations; 3.11 Canonical orbitals; 3.12 The total energy; 3.13 Summary; Appendix 3.A - Atomic orbitals; Appendix 3.B - Charge density Appendix 3.C - Properties of the J and K matrices3.C.1 Mathematical properties; 3.C.2 Physical interpretation; 3.C.3 Supermatrices; Appendix 3.D - An artifact of expansion; 3.D.1 Lowest state of a given symmetry; Appendix 3. E - Single determinant: choice of orbitals; 3.E.1 Orthogonal invariance; 3.E.2 Koopmans' theorem; 3.E.3 Localised orbitals; 3.E.4 "Zeroth-order" perturbed orbitals; Chapter 4 - A special case: closed shells; 4.1 Introduction; 4.2 Notation for the closed-shell case; 4.3 Closed-shell expansion; 4.4 The closed-shell "HF" equation; 4.5 Closed-shell summary Chapter 5 - Implementation of the closed-shell case5.1 Preview; 5.2 Vectors, matrices and arrays; 5.3 The implementation: getting started; 5.4 The implementation: repulsion integral access; 5.5 Building a testbench: conventional SCF; 5.6 Another testbench: direct SCF; 5.7 Summary; 5.8 What next?; Appendix 5.A - Jacobi diagonalisation; 5.A.1 Introduction; 5.A.2 The problem; 5.A.3 The solution; 5.A.4 Implementation; 5.A.5 Other diagonalisation methods; Appendix 5.B - Orthogonalisation; 5. B.1 Introduction; 5.B.2 Functions of a matrix; 5.B.3 Implementation; Appendix 5.C - getint and data for H2O Appendix 5.D - Coding the standard index loops |
| Record Nr. | UNINA-9911007079003321 |
|
Cook David B
|
||
| Newburyport, : Dover Publications, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum-chemical calculations of molecular systems as the basis of nanotechnologies in applied quantum chemistry [[electronic resource] ] . Volume 3 Quantum chemical calculation of monomers of cationic polymerization and other unique molecular systems / / V.A. Babkin and G.E. Zaikov, editors
| Quantum-chemical calculations of molecular systems as the basis of nanotechnologies in applied quantum chemistry [[electronic resource] ] . Volume 3 Quantum chemical calculation of monomers of cationic polymerization and other unique molecular systems / / V.A. Babkin and G.E. Zaikov, editors |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2012 |
| Descrizione fisica | 1 online resource (247 p.) |
| Disciplina | 620/.5 |
| Altri autori (Persone) |
BabkinV. A (Vasiliĭ Anatolʹevich)
ZaikovG. E <1935-> (Gennadiĭ Efremovich) |
| Collana |
Nanotechnology science and technology
Chemistry research and applications |
| Soggetto topico |
Nanotechnology
Quantum chemistry - Data processing Molecular structure - Data processing |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-62417-398-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. I. Quantum-chemical calculation of chemical compounds, synthesized by laureates of Nobel Prize -- pt. II. Quantum-chemical calculation of cellulose -- pt. III. Quantum-chemical calculation of medical products -- pt. IV. Quantum-chemical calculation of jet engine fuels -- pt. V. Quantum-chemical calculation in biochemistry -- pt. VI. Quantum-chemical calculation of linear olefins of cationic polymerization by method ab initio -- pt. VII. Quantum-chemical calculation of linear olefins by method MNDO -- pt. VIII. Quantum-chemical calculation of linear olefins of cationic polymerization, branched out in A-position in relation to double bond by method ab initio -- pt. IX. Quantum-chemical calculation of linear monomers, branched out in A-position in relation to double bond by method MNDO -- pt. X. Quantum-chemical calculation of linear monomers, branched out in G-, D-, E-position in relation to double bond by ab initio -- pt. XI. Quantum-chemical calculation of isoolefins by method ab initio -- pt. XII. Quantum-chemical calculation of isoolefins by method MNDO -- pt. XIII. Quantum-chemical calculation of dienes and trienes by method ab initio -- pt. XIV. Quantum-chemical calculation of dienes and trienes by method MNDO -- pt. XV. Styrene and its derivations -- pt. XVI. Indene and its EGO derivations -- pt. XVII. Bicyclic olefins -- pt. XVIII. Compound with small cycles. |
| Record Nr. | UNINA-9910453242003321 |
| New York, : Nova Science Publishers, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum-chemical calculations of molecular systems as the basis of nanotechnologies in applied quantum chemistry [[electronic resource] ] . Volume 3 Quantum chemical calculation of monomers of cationic polymerization and other unique molecular systems / / V.A. Babkin and G.E. Zaikov, editors
| Quantum-chemical calculations of molecular systems as the basis of nanotechnologies in applied quantum chemistry [[electronic resource] ] . Volume 3 Quantum chemical calculation of monomers of cationic polymerization and other unique molecular systems / / V.A. Babkin and G.E. Zaikov, editors |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2012 |
| Descrizione fisica | 1 online resource (247 p.) |
| Disciplina | 620/.5 |
| Altri autori (Persone) |
BabkinV. A (Vasiliĭ Anatolʹevich)
ZaikovG. E <1935-> (Gennadiĭ Efremovich) |
| Collana |
Nanotechnology science and technology
Chemistry research and applications |
| Soggetto topico |
Nanotechnology
Quantum chemistry - Data processing Molecular structure - Data processing |
| ISBN | 1-62417-398-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. I. Quantum-chemical calculation of chemical compounds, synthesized by laureates of Nobel Prize -- pt. II. Quantum-chemical calculation of cellulose -- pt. III. Quantum-chemical calculation of medical products -- pt. IV. Quantum-chemical calculation of jet engine fuels -- pt. V. Quantum-chemical calculation in biochemistry -- pt. VI. Quantum-chemical calculation of linear olefins of cationic polymerization by method ab initio -- pt. VII. Quantum-chemical calculation of linear olefins by method MNDO -- pt. VIII. Quantum-chemical calculation of linear olefins of cationic polymerization, branched out in A-position in relation to double bond by method ab initio -- pt. IX. Quantum-chemical calculation of linear monomers, branched out in A-position in relation to double bond by method MNDO -- pt. X. Quantum-chemical calculation of linear monomers, branched out in G-, D-, E-position in relation to double bond by ab initio -- pt. XI. Quantum-chemical calculation of isoolefins by method ab initio -- pt. XII. Quantum-chemical calculation of isoolefins by method MNDO -- pt. XIII. Quantum-chemical calculation of dienes and trienes by method ab initio -- pt. XIV. Quantum-chemical calculation of dienes and trienes by method MNDO -- pt. XV. Styrene and its derivations -- pt. XVI. Indene and its EGO derivations -- pt. XVII. Bicyclic olefins -- pt. XVIII. Compound with small cycles. |
| Record Nr. | UNINA-9910779784603321 |
| New York, : Nova Science Publishers, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum-chemical calculations of molecular systems as the basis of nanotechnologies in applied quantum chemistry . Volume 3 Quantum chemical calculation of monomers of cationic polymerization and other unique molecular systems / / V.A. Babkin and G.E. Zaikov, editors
| Quantum-chemical calculations of molecular systems as the basis of nanotechnologies in applied quantum chemistry . Volume 3 Quantum chemical calculation of monomers of cationic polymerization and other unique molecular systems / / V.A. Babkin and G.E. Zaikov, editors |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2012 |
| Descrizione fisica | 1 online resource (247 p.) |
| Disciplina | 620/.5 |
| Altri autori (Persone) |
BabkinV. A (Vasiliĭ Anatolʹevich)
ZaikovG. E <1935-> (Gennadiĭ Efremovich) |
| Collana |
Nanotechnology science and technology
Chemistry research and applications |
| Soggetto topico |
Nanotechnology
Quantum chemistry - Data processing Molecular structure - Data processing |
| ISBN | 1-62417-398-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | pt. I. Quantum-chemical calculation of chemical compounds, synthesized by laureates of Nobel Prize -- pt. II. Quantum-chemical calculation of cellulose -- pt. III. Quantum-chemical calculation of medical products -- pt. IV. Quantum-chemical calculation of jet engine fuels -- pt. V. Quantum-chemical calculation in biochemistry -- pt. VI. Quantum-chemical calculation of linear olefins of cationic polymerization by method ab initio -- pt. VII. Quantum-chemical calculation of linear olefins by method MNDO -- pt. VIII. Quantum-chemical calculation of linear olefins of cationic polymerization, branched out in A-position in relation to double bond by method ab initio -- pt. IX. Quantum-chemical calculation of linear monomers, branched out in A-position in relation to double bond by method MNDO -- pt. X. Quantum-chemical calculation of linear monomers, branched out in G-, D-, E-position in relation to double bond by ab initio -- pt. XI. Quantum-chemical calculation of isoolefins by method ab initio -- pt. XII. Quantum-chemical calculation of isoolefins by method MNDO -- pt. XIII. Quantum-chemical calculation of dienes and trienes by method ab initio -- pt. XIV. Quantum-chemical calculation of dienes and trienes by method MNDO -- pt. XV. Styrene and its derivations -- pt. XVI. Indene and its EGO derivations -- pt. XVII. Bicyclic olefins -- pt. XVIII. Compound with small cycles. |
| Record Nr. | UNINA-9910961197403321 |
| New York, : Nova Science Publishers, c2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
