Computational chemistry [electronic resource] . Volume 2 : reviews of current trends / editor, Jerzy Leszczynski.

Format:

Book

Contributor:

Leszczynski, Jerzy, 1949-

Series:

Computational Chemistry: Reviews of Current Trends

Computational Chemistry: Reviews of Current Trends ; v.2

Language:

English

Subjects (All):

Chemistry--Mathematics.

Chemistry.

Physical Description:

1 online resource (304 p.)

Place of Publication:

Singapore ; River Edge, N.J. : World Scientific, c1997.

Language Note:

English

Summary:

The contributions collected in this volume complement volume 1 of this series, disclosing results of current developments in methodologies and applications of computational chemistry methods. The covered topics include fundamentals and applications of propagator calculations, as well as recent developments in the computationally efficient and accurate SAC-CI method, which allows calculation of various electronic states at the same time. SAC-CI studies of excited states of large molecular systems like porphyrins are reviewed, and its application to investigations of surface phenomena is discuss

Contents:

14.2 Si4H1014.3 Localization in Longer Oligomers; 15 Conclusions; 16 Acknowledgments; 17 Appendix A: Ĥ Matrix Elements; 17.1 Primary-Primary Block; 17.2 Primary-Secondary Block; 17.3 Secondary-Secondary Block; 18 Appendix B: OVGF Selection Algorithm; References; Chapter 2: SAC-CI Method: Theoretical Aspects and Some Recent Topics; 1. Electronic theory for excited states; 2. Hartree-Fock and SECI theories as a warming-up; 3. SAC theory for the ground state; 4. SAC-CI theory for excited, ionized, and electron attached states

5. Theoretical framework: SAC/SAC-CI theory compared with HF/SECI theory6. SAC/SAC-CI code; 6.1. SAC method; 6.2. SAC-CI SD method; 6.3. SAC-C1 for high-spin multiplicity; 6.4. Accuracy of the SAC-CI SD calculations; 6.5. SAC-CI general-R method; 6.5.1. Generation of the higher-excitation operators; 6.5.2. Result of the general-R method; 6.5.3. General-R method applied to ionization spectra; 7. Multi-reference case : EGWF approach; 8. Chemistry studied by the SAC/SAC-CI method; 9. Related methods; 10. Excitation spectra of metal complexes; 10.1. TiCl4, TiBr4, TiI4; 10.2. CrO2Cl2

10.3. Sn(CH3)411. Photochemical reactions and dynamics; 11.1. Collision-induced absorption spectra of CsXe system; 12. Excited states of porphyrins; 12.1. Free base porphin; 12.2. Tetrazaporphin; 12.3. Carboxyheme and oxyheme; 13. Remarks; 14. Acknowledgment; References; Chapter 3: Quantum Monte Carlo and Electronic Structure; I. Introduction; II. The fixed-node approximation for atoms and molecules; III. Quantum Monte Carlo without fixed nodes; IV. Recent advances in QMC; V. Conclusions; Acknowlegments; References

Chapter 4: Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment1. Introduction; 2. Methods; 2.1 Experimental; 2.2 Calculations; 3. Results; 3.1 Molecular parameters; 3.2. Infrared spectra; 3.2.1. Model systems; 3.2.2 Uracil, thymine, and derivatives of uracil; 3.2.3 Bases with amino group; 3.3 Comment on tautomeric stabilities of the DNA bases; 4. Conclusions; Acknowledgment; References

Chapter 5: Derivation and Assessment of a New Set of Ab Initio Potentials and Its Application to Molecular Dynamics Simulations of Biological Molecules in Vacuo, in Crystal and in Aqueous Solution

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9789812812148

9812812148