| |
| |
Click the serial number on the left to view the details of the item. |
| # |
Author | Title | Accn# | Year | Item Type | Claims |
| 1 |
Diercksen, Geerd H.F |
Computational Techniques in Quantum Chemistry and Molecular Physics |
I02874 |
1975 |
eBook |
|
| 2 |
Veillard, A |
Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry |
I02062 |
1986 |
eBook |
|
|
|
1.
  |
 |
| Title | Computational Techniques in Quantum Chemistry and Molecular Physics : Proceedings of the NATO Advanced Study Institute held at Ramsau, Germany, 4???21 September, 1974 |
| Author(s) | Diercksen, Geerd H.F;Sutcliffe, B.T;Veillard, A |
| Publication | Dordrecht, Springer Netherlands, 1975. |
| Description | VIII, 568 p : online resource |
| Abstract Note | This book contains the transcripts of the lectures presented at the NATO Advanced study Institute on "Computational Techniques in Quantum Chemistry and Molecular Physics", held at Ramsau, Germany, 4th - 21st Sept. 1974. Quantum theory was developed in the early decades of this century and was first applied to problems in chemistry and molecular physics as early as 1927. It soon emerged however, that it was impossible to con?? sider any but the simplest systems in any quantita?? tive detail because of the complexity of Schrodinger's equation which is the basic equation for chemical and molecular physics applications. This remained the si?? tuation until the development, after 1950, of elec?? tronic digital computers. It then became possible to attempt approximate solutions of Schrodinger's equa?? tion for fairly complicated systems, to yield results which were sufficiently accurate to make comparison with experiment meaningful. Starting in the early nineteen sixties in the United States at a few centres with access to good computers an enormous amount of work went into the development and implementation of schemes for approximate solu?? tions of Schrodinger's equation, particularly the de?? velopment of the Hartree-Fock self-consistent-field scheme. But it was soon found that the integrals needed for application of the methods to molecular problems are far from trivial to evaluate and cannot be easily approximated |
| ISBN,Price | 9789401018159 |
| Keyword(s) | 1. EBOOK
2. EBOOK - SPRINGER
3. MATHEMATICAL PHYSICS
4. Numeric Computing
5. NUMERICAL ANALYSIS
6. Theoretical, Mathematical and Computational Physics
|
| Item Type | eBook |
Multi-Media Links
Please Click here for eBook
Circulation Data
| Accession# | |
Call# | Status | Issued To | Return Due On | Physical Location |
| I02874 |
|
|
On Shelf |
|
|
|
|
2.
 | |
| Title | Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry |
| Author(s) | Veillard, A |
| Publication | Dordrecht, Springer Netherlands, 1986. |
| Description | IX, 530 p : online resource |
| Abstract Note | Over the last twenty years, developments of the ab initio metho?? dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des?? cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex?? acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster?? surface analogy with its implications for heterogeneous catalysis and the description of extended structures |
| ISBN,Price | 9789400946569 |
| Keyword(s) | 1. EBOOK
2. EBOOK - SPRINGER
3. PHYSICAL CHEMISTRY
|
| Item Type | eBook |
Multi-Media Links
Please Click here for eBook
Circulation Data
| Accession# | |
Call# | Status | Issued To | Return Due On | Physical Location |
| I02062 |
|
|
On Shelf |
|
|
|
| |