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Multi-component molecular orbital theory [[electronic resource] /] / Taro Udagawa and Masanori Tachikawa
| Multi-component molecular orbital theory [[electronic resource] /] / Taro Udagawa and Masanori Tachikawa |
| Autore | Udagawa Taro |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2009 |
| Descrizione fisica | 1 online resource (70 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) | TachikawaMasanori |
| Soggetto topico |
Molecular orbitals
Chemistry, Physical and theoretical |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-60741-912-2 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910454802403321 |
Udagawa Taro
|
||
| New York, : Nova Science Publishers, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multi-component molecular orbital theory [[electronic resource] /] / Taro Udagawa and Masanori Tachikawa
| Multi-component molecular orbital theory [[electronic resource] /] / Taro Udagawa and Masanori Tachikawa |
| Autore | Udagawa Taro |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2009 |
| Descrizione fisica | 1 online resource (70 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) | TachikawaMasanori |
| Soggetto topico |
Molecular orbitals
Chemistry, Physical and theoretical |
| ISBN | 1-60741-912-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910778030803321 |
|
Udagawa Taro
|
||
| New York, : Nova Science Publishers, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multi-component molecular orbital theory / / Taro Udagawa and Masanori Tachikawa
| Multi-component molecular orbital theory / / Taro Udagawa and Masanori Tachikawa |
| Autore | Udagawa Taro |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2009 |
| Descrizione fisica | 1 online resource (70 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) | TachikawaMasanori |
| Soggetto topico |
Molecular orbitals
Chemistry, Physical and theoretical |
| ISBN | 1-60741-912-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Intro -- MULTI-COMPONENT MOLECULAR ORBITAL THEORY -- CONTENTS -- PREFACE -- INTRODUCTION -- MULTI-COMPONENT MOLECULAR ORBITAL METHODS -- 2-1. PIONEERING WORKS BY I. L. THOMAS -- 2-2. MULTI-COMPONENT MOLECULAR ORBITAL METHODS -- 2-3. OTHER GROUP'S APPROACH -- APPLICATION OF THE MULTI-COMPONENT METHODS -- 3-1. APPLICATION OF THE FULL-CI MC_MO TO THE POSITRON-MOLECULE COMPLEXES WITH FVMO PROCEDURE -- 3-1-1. H- system -- 3-1-2. [H- -- e+(1s)] -- 3-1-3. [H- -- e+(2p)] -- 3-1-4. Optimized basis functions -- 3-1-5. Positron-molecular system [OH- -- e+] -- 3-1-6. Comparison of optimum basis function and energies in Li-, [Li- -- e+], LiH, and LiD systems. -- 3-2. AN ANALYSIS OF THE ISOTOPE EFFECTS ON HYDROGEN MOLECULES BY USING FULL-CI MC_MO CALCULATION -- 3-2-1. Basis set dependence of H2 molecule -- 3-2-2. Isotope effect of H2, D2, T2, and μ2 molecules -- 3-3. AN ANALYSIS OF THE H/D ISOTOPE EFFECT ON PORPHINE AND PORPHYCENE MOLECULES REVEALED BY THE MC_DFT METHOD -- 3-3-1. Optimized geometries of HH-molecules -- 3-3-2. Geometric isotope effect on DD-molecules -- 3-3-3. Symmetric breaking down in HD-molecules -- CONCLUSIONS -- REFERENCES -- Untitled. |
| Record Nr. | UNINA-9911091908003321 |
|
Udagawa Taro
|
||
| New York, : Nova Science Publishers, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Multi-component molecular orbital theory / / Taro Udagawa and Masanori Tachikawa
| Multi-component molecular orbital theory / / Taro Udagawa and Masanori Tachikawa |
| Autore | Udagawa Taro |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2009 |
| Descrizione fisica | 1 online resource (70 p.) |
| Disciplina | 541/.22 |
| Altri autori (Persone) | TachikawaMasanori |
| Soggetto topico |
Molecular orbitals
Chemistry, Physical and theoretical |
| ISBN | 1-60741-912-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Intro -- MULTI-COMPONENT MOLECULAR ORBITAL THEORY -- CONTENTS -- PREFACE -- INTRODUCTION -- MULTI-COMPONENT MOLECULAR ORBITAL METHODS -- 2-1. PIONEERING WORKS BY I. L. THOMAS -- 2-2. MULTI-COMPONENT MOLECULAR ORBITAL METHODS -- 2-3. OTHER GROUP'S APPROACH -- APPLICATION OF THE MULTI-COMPONENT METHODS -- 3-1. APPLICATION OF THE FULL-CI MC_MO TO THE POSITRON-MOLECULE COMPLEXES WITH FVMO PROCEDURE -- 3-1-1. H- system -- 3-1-2. [H- -- e+(1s)] -- 3-1-3. [H- -- e+(2p)] -- 3-1-4. Optimized basis functions -- 3-1-5. Positron-molecular system [OH- -- e+] -- 3-1-6. Comparison of optimum basis function and energies in Li-, [Li- -- e+], LiH, and LiD systems. -- 3-2. AN ANALYSIS OF THE ISOTOPE EFFECTS ON HYDROGEN MOLECULES BY USING FULL-CI MC_MO CALCULATION -- 3-2-1. Basis set dependence of H2 molecule -- 3-2-2. Isotope effect of H2, D2, T2, and μ2 molecules -- 3-3. AN ANALYSIS OF THE H/D ISOTOPE EFFECT ON PORPHINE AND PORPHYCENE MOLECULES REVEALED BY THE MC_DFT METHOD -- 3-3-1. Optimized geometries of HH-molecules -- 3-3-2. Geometric isotope effect on DD-molecules -- 3-3-3. Symmetric breaking down in HD-molecules -- CONCLUSIONS -- REFERENCES -- Untitled. |
| Record Nr. | UNINA-9911145792603321 |
| Udagawa Taro | ||
| New York, : Nova Science Publishers, c2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||