Multi-component molecular orbital theory / Taro Udagawa and Masanori Tachikawa.

Format:

Book

Author/Creator:

Udagawa, Taro.

Contributor:

Tachikawa, Masanori.

Language:

English

Subjects (All):

Molecular orbitals.

Chemistry, Physical and theoretical.

Physical Description:

1 online resource (70 p.)

Edition:

1st ed.

Place of Publication:

New York : Nova Science Publishers, c2009.

Language Note:

English

Summary:

This book presents the multi-component first-principles methods which can take account of the quantum effect of light particles such as proton and positron, as well as electron. In particular, the authors introduce their multi-component molecular orbital (MC_MO) methods and multi-component 'hybrid type' density functional theory (MC_DFT). Using these multi-component procedure, the authors can analyse many chemical phenomena, H/D isotope effect, positronic systems, and so on. The authors show some examples of MC_MO and MC_DFT works.

Contents:

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.

Notes:

Description based upon print version of record.

Includes bibliographical references (p. [51]-55) and index.

ISBN:

1-60741-912-2

OCLC:

923658412