Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics: held at St. Augustine, Florida, March 9 - 16, 1991
Gespeichert in:
| Körperschaft: | |
|---|---|
| Format: | Tagungsbericht Buch |
| Sprache: | English |
| Veröffentlicht: |
New York, NY [u.a.]
Wiley
1991
|
| Schriftenreihe: | International journal of quantum chemistry
Quantum Chemistry Symposium ; 25 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XXXVIII, 704 S. Ill., graph. Darst. |
| ISBN: | 0471573493 |
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| 111 | 2 | |a International Symposium on Quantum Chemistry, Solid State Theory, and Molecular Dynamics |d 1991 |c Saint Augustine, Fla. |j Verfasser |0 (DE-588)3013255-1 |4 aut | |
| 245 | 1 | 0 | |a Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics |b held at St. Augustine, Florida, March 9 - 16, 1991 |c ed.-in-chief: Per-Olov Löwdin |
| 246 | 1 | 3 | |a Quantum chemistry, solid-state theory, and molecular dynamics |
| 264 | 1 | |a New York, NY [u.a.] |b Wiley |c 1991 | |
| 300 | |a XXXVIII, 704 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a International journal of quantum chemistry : Quantum Chemistry Symposium |v 25 | |
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| 830 | 0 | |a International journal of quantum chemistry |v Quantum Chemistry Symposium ; 25 |w (DE-604)BV001790797 |9 25 | |
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| 999 | |a oai:aleph.bib-bvb.de:BVB01-003410042 | ||
Datensatz im Suchindex
| _version_ | 1804119661065797632 |
|---|---|
| adam_text | Contents
Editorial
Р. О.
Löwdin.............................................. ix
Introduction
Ν. Υ.
Ohm,
J. R.
Sabin,
and M. C. Zemer
...................... xi
List of Participants
............................................. xiii
William Nunn Lipscomb, Jr., Curriculum
Vitae
...................... xxix
Molecular Structure and Function
William
N.
Lipscomb
....................................... 1
On the Solution of Coupled-Cluster Equations in the Fully Correlated Limit
of Cyclic Polyene Model
Piotr Piecuch
and Josef
Paldus
................................ 9
Renormalized Ground States in Electron Propagator Theory
/.
V. Ortiz
................................................ 35
Analysis of Coupled Cluster and Quadratic Configuration Interaction Theory
in Terms of Sixth-Order Perturbation Theory
Zhi He and Dieter Cremer
................................... 43
Optimized Second-Order Correlation Orbital Manifold for Single Excitations
in the Coupled-Cluster Method
Ludwik Adamowicz
........................................ 71
Maximum Similarity
Orbitals
for Analysis of the Electronic Excited States
Jerzy
Cioslowski and Matt Challacombe
........................ 81
Bounds to the Energy of Quantum-Mechanical Models from Variational
Functional
Francisco M.
Fernández
..................................... 95
Solution of the Time-Dependent
Schrödinger
Equation Using a Continuous
Fourier Transform
Wilfredo Rodriguez
......................................... 107
Effects of Basis Set Contraction on
Relati
vistic and
Breit
Interaction Energies
Yasuyuki Ishikawa
......................................... 113
Relativistically Parameterized Extended Hiickel Calculations.
13.
Energy
Bands for Uranium Compounds UB2, UB4, UC, UBC, and UPt3
Lawrence L. Lohr
.......................................... 121
Kinetic Balance in Contracted Basis Sets for Relativistic Calculations
L. Visscher, P.
J. C
Aerts,
O. Visser,
and W.
С
Nieuwpoort........
131
Contents Continued on Next Page
ÍV
CONTENTS
Sensitivity of Time-Dependent Vibrational Dynamics to Curve-Crossing To¬
pology
/.
Broeckhove, B. Feyen, and L. Lathouwers
..................... 141
Ladder Operators for Central Potential Wave Functions from the Algebraic
Representation of Orthogonal Polynomials
J. Morales, J. J.
Peña,
M.
Sánchez,
and
J. López-Bonilla
.......... 155
Perturbation Theory of Intermolecular Interactions: Are Second-Order Ray-
leigh-Schrödinger
Energies Meaningful?
William H. Adams
......................................... 165
Electron Transfer in Macromolecules: Green s Function and Diagrammatic
Techniques (Continued Fraction Representation)
/.
Malínský
and Y. Magarshak
............................... 183
An Examination of the Effects of Basis Set and Charge Transfer in Hydrogen-
Bonded Dimers with a Constrained Hartree-Fock Method
John M. Cullen
............................................ 193
Symbolic Computation in Physics and Chemistry: Applications of the Inner
Projection Technique and of a New Summation Method for Divergent
Series
J.
Čížek,
F.
Vinette, and
E. J.
Weniger ......................... 209
Algebrants
in Many Electron Quantum Mechanics. II. New Computational
Algorithms
R. D. Poshusta
............................................ 225
Analysis of the Density-Gradient-Expansion Approximation for the Exchange-
Correlation Energy of Density-Functional Theory
Mariina
Slamet and Viraht
Sahni
............................. 235
Calculation of Molecular Geometries and Energies by a Local Density Func¬
tional Approach
Jorge M.
Seminario,
Monica
С
Concha, and Peter Politzer
......... 249
Calculation of the Total Atomic Binding Energy with Recently Proposed
Kinetic-, Exchange-, and Correlation-Energy Functionals
P. Csavinszky
............................................. 261
Application of Local Density Functional Theory to Molecules Containing a
Hypervalent Bond
David A. Dixon and Anthony J. Arduengo III
.................... 269
Ion Soivation Energies from Density Functional Theory
Renato
R. Contreras
and
Arie J.
Aizman
........................ 281
Density-Functional Theory of the Superconducting State
E.
K.U.Gross
and Stefan Kurth
.............................. 289
CONTENTS
V
Nonadiabatic Molecular
Dynamics
John
С. Типу
............................................. 299
Path Integral Approach to Chemical Dynamics: A Test Case of
H
+
O2
*=»
OH
+
О
Reaction
Ajit Banerjee and Noah P. Adams
............................. 311
Electrophilic Substitution in the Benzofuran Series: A Theoretical (AMI)
Study
Emil
Pop, Ming-Ju Huang, Simion
Matei,
Marcus E. Brewster, and Ni¬
cholas
Bodor
.............................................. 325
Shape Analysis along Reaction Paths of Ring Opening Reactions
Xincai Luo, Gustavo A. Arteca, and Paul G. Mezey
............... 335
Intermolecular Dynamics for Weakly Bound Donor-Acceptor Complexes
Luke C. Emery and W. Daniel Edwards
........................ 347
Kinematic Distribution Function to Calculate Rotational Populations of
Photofragments
from
Photodissociation
of Triatomic Molecules
Luis A. Munoz, Yasuyuki Ishikawa, and Brad R. Weiner
.......... 359
On Molecules and Ions in Strong Magnetic Fields
P. Schmelcher andL. S. Cederbaum
........................... 371
Time-Resolved Magnetic Field Effects in the Recombination Products of
Geminate Triplet Pairs for Electron
Phototransfer
Reactions
N.
L. Lavrik and Yu.
N.
Molin
................................ 387
Atoms and Ions in Intense Magnetic and Electric Fields
N.
H. March
.............................................. 401
Single-Active Electron Calculation of Multiphoton Process in Krypton
Kenneth C. Kulander, Kenneth J.
Schäfer,
and Jeffrey L.
Krause..... 415
Hund s Second Rule and the Electronic Structure of Transition-Metal Oxides
M. R. Norman
............................................. 431
Variational Calculations on Ammonia Using Two Symmetrical Normal
Modes
Ming-Ju Huang and Max
Wolfsberg ........................... 441
Theoretical and Experimental Study on Small Molecular Ions. I.
Ab Initio
Calculations on CSe, CSe*, and HCSe+ Species
Jerzy Leszczyński,
Brian Hale, and
Danuta Leszczyńska
.......... 451
Comparative
Ab
Initio Study of Electronic and Ionic Properties of Lithium
and Ionic Properties of Lithium Nitride (Li3N), Lithium Phosphide
(L13P), and Lithium Arsenide (L13AS)
Max Seel and Ravindra Pandey
............................... 461
Contents Continued on Next Page
vi
CONTENTS
Photoelectron
Spectra of
Halogenofurans
L. Nyulaszi, T.
Veszprémi,
J. Reffy, G. Zsombok, T. Cvitaš, B. Kovac,
L. Klasinc, and S. P. McGlynn
................................ 479
і^-СгВзН;
and C5HS, 1,5-C2B3H3 and C5H6: Carborane-Hydrocarbon
Structural Analogs with Unusual Three-Center Bonds
Lynne
H. Reed and Leland C. Allen
........................... 489
Preliminary Theoretical Study of Acrylonitrile and Its Methyl Derivatives as
Monomers for Cathodic Electropolymerization
G. Hennico, J. Delhalle, E. Younang, M. Defranceschi, G. Lecayon, and
C. Boiziau
................................................ 507
Solvation Effects on the Structure and Reactivity of Clusters
A. W. Castleman, Jr.
........................................ 527
An INDO/S-CI Treatment Including Spin-Orbit Interaction Based on Rumer
Spin Functions. Application to the
Hydrated
Cerium Ion
M.
Kotzian, N. Rösch,
and
M.
С.
Zerner
........................ 545
Calculations on the Electronic Structure and Spectroscopy of Qo and C70
Cage Structures
Rajiv D.
Bendale,
John David Baker, and Michael
С
Zerner
....... 557
Electron-Atom Interaction Potential by DCS Minimization
Joseph M. Paikeday
........................................ 569
A Theoretical Study of the Photochemistry of Methylcopper Hydride: II. For¬
mation and Stability of the HCuCH3 Intermediate Complex
S. Castillo,
E. Poulain,
and O. Novaro
......................... 577
The Charge Distribution and the Electric Field Gradient at the Nuclei of Two-
Coordinated
N
Atoms
Yosslen Aray,
Humberto
Soscun, and Juan Murgich
.............. 587
Intermodular Vibrational Resonance Coupling: Intensity Borrowing in Po¬
larized Raman Spectroscopy
JeanneL. McHale
.......................................... 593
An
Ab Initio
Computational Scheme for Polymeric Chains with Fully Con¬
verged Coulomb and Exchange Lattice Sums
J. G. Fripiat, J.
M. André,
J.
Delhalle, and
J. L.
Calais
............ 603
The Ab-Initio Hybrid Crystal Orbital/Molecular Cluster Approach to Study
the Electronic Structure of Molecular Crystals and Reactions in the Solid
Environment
S.
Roszak
and Joyce J. Kaufman
.............................. 619
Theoretical Properties of a 3-Layer Film of LiBeH3
/.
C Boettger
.............................................. 629
CONTENTS
vii
Dissociative Adsorption and Associative Desorption of H2 on a Flat Surface
R. C. Mowrey and B. I.
Dunlap
............................... 641
Theoretical Study on
Al
Multiple Substitutions in the MF1 Zeolite
J. Morales, M.
Bonilla-Marín,
and
A. Langagne
.................. 659
Nonadiabatic Calculations for the td^ Relevant for Muon Catalyzed Fusion
Krzysztof
Szalewicz and BogumilJeziorski
...................... 671
Computation of Scanning Tunneling Microscope Images
I. Derycke, J. P.
Vigneron,
Ph.
Lambin, Th. Laloyaux,
and A. A. Lucas
687
Author Index
.................................................. 703
|
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| discipline | Chemie / Pharmazie |
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| genre | (DE-588)1071861417 Konferenzschrift 1991 Saint Augustine Fla. gnd-content |
| genre_facet | Konferenzschrift 1991 Saint Augustine Fla. |
| id | DE-604.BV005451601 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T16:29:44Z |
| institution | BVB |
| institution_GND | (DE-588)3013255-1 |
| isbn | 0471573493 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-003410042 |
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| physical | XXXVIII, 704 S. Ill., graph. Darst. |
| publishDate | 1991 |
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| series | International journal of quantum chemistry |
| series2 | International journal of quantum chemistry : Quantum Chemistry Symposium |
| spelling | International Symposium on Quantum Chemistry, Solid State Theory, and Molecular Dynamics 1991 Saint Augustine, Fla. Verfasser (DE-588)3013255-1 aut Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics held at St. Augustine, Florida, March 9 - 16, 1991 ed.-in-chief: Per-Olov Löwdin Quantum chemistry, solid-state theory, and molecular dynamics New York, NY [u.a.] Wiley 1991 XXXVIII, 704 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier International journal of quantum chemistry : Quantum Chemistry Symposium 25 Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd rswk-swf Festkörpertheorie (DE-588)4154189-3 gnd rswk-swf Molekulardynamik (DE-588)4170370-4 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1991 Saint Augustine Fla. gnd-content Quantenchemie (DE-588)4047979-1 s DE-604 Festkörpertheorie (DE-588)4154189-3 s Molekulardynamik (DE-588)4170370-4 s Löwdin, Per Olov 1916-2000 Sonstige (DE-588)124396747 oth International journal of quantum chemistry Quantum Chemistry Symposium ; 25 (DE-604)BV001790797 25 Digitalisierung TU Muenchen application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=003410042&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics held at St. Augustine, Florida, March 9 - 16, 1991 International journal of quantum chemistry Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd Festkörpertheorie (DE-588)4154189-3 gnd Molekulardynamik (DE-588)4170370-4 gnd |
| subject_GND | (DE-588)4047979-1 (DE-588)4154189-3 (DE-588)4170370-4 (DE-588)1071861417 |
| title | Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics held at St. Augustine, Florida, March 9 - 16, 1991 |
| title_alt | Quantum chemistry, solid-state theory, and molecular dynamics |
| title_auth | Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics held at St. Augustine, Florida, March 9 - 16, 1991 |
| title_exact_search | Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics held at St. Augustine, Florida, March 9 - 16, 1991 |
| title_full | Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics held at St. Augustine, Florida, March 9 - 16, 1991 ed.-in-chief: Per-Olov Löwdin |
| title_fullStr | Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics held at St. Augustine, Florida, March 9 - 16, 1991 ed.-in-chief: Per-Olov Löwdin |
| title_full_unstemmed | Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics held at St. Augustine, Florida, March 9 - 16, 1991 ed.-in-chief: Per-Olov Löwdin |
| title_short | Proceedings of the International Symposium on Quantum Chemistry, Solid-State Theory, and Molecular Dynamics |
| title_sort | proceedings of the international symposium on quantum chemistry solid state theory and molecular dynamics held at st augustine florida march 9 16 1991 |
| title_sub | held at St. Augustine, Florida, March 9 - 16, 1991 |
| topic | Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd Festkörpertheorie (DE-588)4154189-3 gnd Molekulardynamik (DE-588)4170370-4 gnd |
| topic_facet | Quantum chemistry Congresses Quantenchemie Festkörpertheorie Molekulardynamik Konferenzschrift 1991 Saint Augustine Fla. |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=003410042&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV001790797 |
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