Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods: held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995
Gespeichert in:
| Körperschaft: | |
|---|---|
| Format: | Tagungsbericht Buch |
| Sprache: | English |
| Veröffentlicht: |
New York [u.a.]
Wiley
1995
|
| Schriftenreihe: | International journal of quantum chemistry
Quantum Chemistry Symposium ; 29 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | 712 S. graph. Darst. |
Internformat
MARC
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| 111 | 2 | |a International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods |d 1995 |c Saint Augustine, Fla. |j Verfasser |0 (DE-588)1800249-3 |4 aut | |
| 245 | 1 | 0 | |a Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods |b held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 |c ed.-in-chief: Per-Olov Löwdin |
| 246 | 1 | 3 | |a Atomic, molecular, and condensed matter theory and computational methods |
| 264 | 1 | |a New York [u.a.] |b Wiley |c 1995 | |
| 300 | |a 712 S. |b 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 29 | |
| 650 | 4 | |a Quantum chemistry |v Congresses | |
| 650 | 0 | 7 | |a Kondensierte Materie |0 (DE-588)4132810-3 |2 gnd |9 rswk-swf |
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| 650 | 0 | 7 | |a Quantenchemie |0 (DE-588)4047979-1 |2 gnd |9 rswk-swf |
| 655 | 7 | |0 (DE-588)1071861417 |a Konferenzschrift |y 1995 |z Saint Augustine Fla. |2 gnd-content | |
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| 700 | 1 | |a Löwdin, Per Olov |d 1916-2000 |e Sonstige |0 (DE-588)124396747 |4 oth | |
| 830 | 0 | |a International journal of quantum chemistry |v Quantum Chemistry Symposium ; 29 |w (DE-604)BV001790797 |9 29 | |
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Datensatz im Suchindex
| _version_ | 1804124993848606720 |
|---|---|
| adam_text | International Journal
of
Quantum Chemistry
Quantum Chemistry
Symposium No.
29,1995
Introduction
Y.
Öhrn,
J. R.
Sabin, and
M.
С.
Zerner
............................ 1
List of Participants
................................................ 3
In
Memoriam:
Joseph Callaway,
1931-1994
S.
B. Trickey
................................................. 29
Exchange Potentials at a Metal Surface
A. Solomatin and V.
Sahni
..................................... 31
Theoretical Studies of Surface Reactions on Metals
J. L
Whitten and H. Yang
..................................... 41
Exchange and Correlation in Density Functional Theory
J.
A. Alonso
and
N.
A. Cordero
................................. 49
Determining and Extending the Domain of Exchange and
Correlation Functionals
£ /.
Proynov, E. Ruiz, A. Vela, and D. R. Salahub
.................. 61
Kohn-Sham Theory for Orbital Dependent Exchange-Correlation
Energy Functionals: Application to the Calculation of
lonization Potentials and Electron Affinities
J. B.
Krieger,
J.
Chen,
Y.
Li, and
G. J. lákate
...................... 79
DFľ lonization
Formulas and a dft Perturbation
Theory for Exchange
and Correlation, Through Adiabatic Connection
A. Görling
and M. Levy
....................................... 93
An Investigation of the Dependence of Shannon Information
Entropies and Distances Measures on Molecular Geometry
M Hô, R.
P. Sagar,
D. F.
Weaver, and
V. H.
Smith, Jr.
..............109
[conťmueď]
Density Functional Study of the Static Longitudinal Polarizability
of Model Polymeric Chains
D. H. Mosley, B. Champagne, and
1-М.
André
..................117
Ab Initio
Linear Response Calculations of Lattice Dynamics
Using an lapw Basis
H.
Krakauer,
R.
Yu, and C.-Z. Wang
............................131
Density Functional Theory via Density Matrices
N.
H. March
................................................137
State Decay in Finite and Infinite Discrete Systems
S. A. Alexander
.............................................145
Prediction of Crystalline Properties from Ultrathin Layered
Systems: Energy Deposition
S. P. Apell, J. R.
Sabin,
and
S. B.
Trickey
........................153
Computational Investigation of the Influence of the Environment
on Mechanical Properties of Solids
£
A Nikitina,
T.
A. Golubina,
Α.
I.
Maikin,
V.
S.
Yushchenko,
V. D. Khavryuthcenko, and E. F. Sheka
.........................161
Nonlocal
Isotopie
Representation of the Cooper Pair in
Superconductivity
A O. E. Animalu and R. M. Santilli
.............................175
Comparison Study of the Electronic Structure of High-Tc
Superconductors
Q. Jin,
С
Mei,
and
V. H.
Smith, Jr.
.............................189
Equation of State Calculations Using the lcgto-ff Method:
Equilibrium Properties of hep Beryllium
J. C
Boettger
..............................................197
Electronic Structure of Periodically
Si-Ô-Doped GaAs
A. Fazzio and
Т. М.
Schmidt
..................................203
Theoretical Studies of the Interaction of PtSn Systems with H2
S. Castillo,
E. Poulain,
V. Bertin,
and A. Cruz
.....................207
{continued)
Metal-Insulator
Transition
in
Füllendes:
КзС6о
versus
R.
Mota,
J. C.
Cechin, S. Canuto,
and A. Fazzio
..................217
Embedded-Cluster Approach to the Study of Catalytic Reactions
in Zeolite Cavities
С
Pisani
and
U.
Birkenheuer.................................221
Critical Study of Plane-Wave Density-Functional Methods for
Extended Systems
F
E. Harris and A. G. Koures
..................................235
Heisenberg
Exchange in
Ь
A. B. van
Oosten,
R.
Broer,
and
W.
С.
Nieuwpoort
................241
Modified Coupled Cluster Amplitudes
J.-P. Malrieu, B. Miguel, and A. Pelegatti
.......................245
Stokes Shifts in Tl-Doped Alkali Halides
M. Berrondo and J.
F. Rivas-Silva .............................253
The Derivation of the Relativistic Hamiltonian For Molecules
A. A. Broyles
...............................................257
Light Cone Hamiltonian in Quantum Chemistry: Gaussian Basis
Representation for Quantum Electrodynamics
V. G. Koures and F.
£
Harris
..................................277
Configuration Interaction Study of Relativistic Corrections
to the
Zeeman
Effect in Diatomic Molecules
P.
Bündgen,
G. H.
Lushington, and
F. Grein
.....................283
Efficient Numerical Methods for Solving the
Schrödinger
Equation
with a Potential Varying Sinusoidally with Time
M J.
Hagmann.............................................289
Exact Ensemble Exchange Potentials for
Multiplets
Á.
Nagy
...................................................297
Comparison of Determinantal Inequalities for Lower Bounds
to(l/r>
P. Czavinszky
...............................................303
[continued)
Electronic
Structure
of Molecules by the Numerical Generalized-
Valence-Bond Wave Functions
S. Kotochigova and I. Tupitsyn
................................307
Is 4AH-2 a General Quantum Electromagnetic Topological
Invariant?
A.
£
S. Olofson and ft H. Squire
..............................313
Contour Integrals in Electron Propagator Theory
J. V. Ortiz
..................................................331
Improved Recursion Formulas for the Calculation of Two-Center
Central Potential Integrals
J. Morales, V. Gaftoi, J.
López-Bon
ilia, and! J.
Peña
.............339
Charge Renormalization at the Large-D Limit for Atoms
and Molecules
ft Bleil and S.
Kais..........................................349
Configuration Interaction with Single Substitutions for Excited
States of Open-Shell Molecules
D. Maurice and M. Head-Gordon
.............................361
Quantum Crystallography and the Use of Kernel Projector Matrices
L
Massa,
L.
Huang, and J.
Karte ..............................371
A Generalized Formulation of Electronegativity Equalization from
Density-Functional Theory
D. M.
York
.................................................385
Excited-State Gradients via cphf Equations
ft M.
Stiroli
and W. D. Edwards
...............................395
Kramers-Restricted Closed-Shell ccsd Theory
L
Visscher, K. G. Dyall, and
11
Lee
...........................411
Analytical Gradient of the cisCd) Perturbative Correction to
Single-Excitation Configuration Interaction Excited States
N.
Ishikawa and M. Head-Gordon
.............................421
On the Convergence of the Exchange-like Sums in the Random
Phase Approximation Applied to Stereoregular Polymers
ß.
Champagne,
J. G. Fripiat, D. H.
Mosley, andJ.-M.
André
.......429
(continued)
On the Convergence of mbpt and cc Nuclear Magnetic Shielding
Constants of
bh
Towards the Full
ci
Limit
J. Gauss and K.
Ruud
.......................................437
Using NMR Shielding Calculations to Help Determine Local and
Midrange Order in Amorphous Materials
J. A. Tossell
................................................443
Stability of BN and Its Ions, from BN3+ to BN2-. An
Ab Initio
MRD-ci Study
P. J.
Bruna,
R. C.
Mawhinney, and
F. Grein
......................455
Nonequilibrium Solvation Theory for the Polarizable Continuum
Model: A New Formulation at the scf Level with Application to the
Case of the Frequency-Dependent Linear Electric Response Function
R. Camm i and J.
Tornasi
.....................................465
Parallel Computational Chemistry Made Easier: The Development
of NWChem
D. E. Bernholdt,
E. Apra,
Η. Α.
Früchtl,
M.
F.
Guest,
R. J.
Harrison,
R.
A. Kendall,
R. A. Kutteh, X.
Long,
J. B.
Nicholas, J. A. Nichols,
H. L
Taylor,
A. T.
Wong,
G. I.
Fann,
R. J. Littlefield, and
J. Nieplocha
...............................................475
Pinnade:
An Approach Toward Object Oriented Quantum
Chemistry
T. L
Windus andl A Pople
..................................485
Ab
Initio Study of the Nonlinear Optical Properties of Urea:
Electron Correlation and Dispersion Effect
С
Adant, M. Dupuis, andJ.
L Brédas..........................
497
Theoretical Studies of the Molecular Second-Order
Hyperpolarizabilities of Polycyclic Aromatics
S.-L
Lee, K.-C.
Yang, J.-H. Sheu, andY.-J.Lu
...................509
Utopia
Dieléctrica
P. Th. van Duijnen and A. H.
de Vries ..........................
523
A Theoretical Study of Lithium Ion and Aromatic Organic Cation
Graphite Intercalates
C. S.
Bahn,
W.
J. Lauderdale, and R. T.
Carlin
....................533
(continued)
Oxygen Defects Ordering in
б-ВігОз:
LMTO-ASA and FPLMTO
Calculations
N.
I. Medvedeva, V. A. Gubanov,
D. L Novikov,
and
В. М.
Klein
.................................................541
Theoretical Study of the Rhodium Dimer Interaction with the
Hydrogen Molecule
S. Castillo, A. Cruz,
A. Cuán, A. Ramírez-Solís, E.
Poulain,
and
G.
Del Angel
...........................................549
The Interaction Between Nitrate
Anion
and the Cations Li+, Mg2+,
and Ca2+: Frequencies and Binding Sites
M. Probst
..................................................559
Proton Transfer in H5O2+ and H3O2~ with an External
Restraining Force
T. Kar
and S.
Scheiner.......................................567
The Fragmentation of SHCA2! 1 ):
Ab Initio
Calculations of
Spin-Orbit and Coriolis Interactions
M. ft Manaa
...............................................577
Intramolecular Hydrogen Bonding of
б
-Hydroxypentanoic
Acid
M. Flock
...................................................585
A Study of the Silagermylyne (SiGeH2) Molecule: A New
Monobridged Structure
P. O Leary, J. ft Thomas, H. F. Schaeferlll, B. J. Duke,
and B. O Leary
.............................................593
sc-meh-mo Calculations on Lanthanide Systems. II. SmCCp*) 1 ,
SmCCp*]2+,
and the [SmCCp*)]^ Tetrameter
£.
A. Boudreaux and E. Baxter
................................605
Electron Correlation Effects on the r6-Manifold of the Eu3+
Impurity in
Ba2ÛdNbO6
F Dijkstra,
W. A. de
Jong, and W.
С.
Nieuwpoort
.................609
Quantum
Mechanical Simulations of Water and Ammonia
Molecules and Their Clusters
H.-P. Cheng, ft
N.
Barnett, and U.
Landman
....................615
[continued)
Molecular Dynamics
Simulation
of Liquid Nitromethane
Shocked to
143
kbar
J. M.
Seminario,
M. C.
Concha, and P. Politzer
...................621
High-Energy Electron and X-ray Scattering from H2 Using
Monte Carlo Techniques
S. A. Alexander, ft
L
Coldwell, ft E. Hoffmeyer,
and A. J. Thakkar
...........................................627
Electronic Transitions in the
Rydberg
Radical H3O
/.
Martin, P.
Campo,
and
C. Lavin
..............................631
Theoretical Description of the Low-Lying Valance States of the
MgC Molecule
C. О.
da Silva,
E
С.
da Silva, and
M. A.
С.
Nascimento
............639
Calculated Infrared Spectra of Unstable Organic Molecules
and Reactive Intermediates
B. A. Hess, Jr. and
L Smentek
................................647
Potential Energy Surfaces and Vibrational Spectra of H5O2+
and Larger
Hydrated
Proton Complexes
L Ojamäe,
I. Shavitt, and S. J. Singer
..........................657
Stable Structures of NaCH2O3n
(л
=1-3]
Clusters by
Ab Initio
Simulated Annealing
Y. Ishikawa, R. C
Binning, Jr., and H. Sekino
....................669
Nonempirical Effective Potential Approach in Consistent
Thermodynamics of Solid and Liquid Tungsten
D.
Fuks,
S.
Dorfman, and
G. Dávidov
...........................675
МдАЬСч
Spinel Crystal Structure. An
Ab
Initio Perturbed
Ion Study
A Beltrán, J.
A. Igualada,
R.
Llusar, andJ. Andres
...............685
Analytical Expressions of the Free Energy Derivatives for Molecules
in Solution. Application to the Geometry Optimization
M.
Cossi,
J.
Tornasi,
and ft Cammi
............................695
Kinetic Modeling of Spectra of Flames with Suppressants
A
£
S. Green andH.Xue
....................................703
Author Index
...................................................
711
|
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| genre | (DE-588)1071861417 Konferenzschrift 1995 Saint Augustine Fla. gnd-content |
| genre_facet | Konferenzschrift 1995 Saint Augustine Fla. |
| id | DE-604.BV010526636 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:54:30Z |
| institution | BVB |
| institution_GND | (DE-588)1800249-3 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007016034 |
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| physical | 712 S. graph. Darst. |
| publishDate | 1995 |
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| series | International journal of quantum chemistry |
| series2 | International journal of quantum chemistry : Quantum Chemistry Symposium |
| spelling | International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods 1995 Saint Augustine, Fla. Verfasser (DE-588)1800249-3 aut Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 ed.-in-chief: Per-Olov Löwdin Atomic, molecular, and condensed matter theory and computational methods New York [u.a.] Wiley 1995 712 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier International journal of quantum chemistry : Quantum Chemistry Symposium 29 Quantum chemistry Congresses Kondensierte Materie (DE-588)4132810-3 gnd rswk-swf Atomtheorie (DE-588)4143338-5 gnd rswk-swf Molekültheorie (DE-588)4170386-8 gnd rswk-swf Quantenchemie (DE-588)4047979-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1995 Saint Augustine Fla. gnd-content Atomtheorie (DE-588)4143338-5 s DE-604 Molekültheorie (DE-588)4170386-8 s Kondensierte Materie (DE-588)4132810-3 s Quantenchemie (DE-588)4047979-1 s Löwdin, Per Olov 1916-2000 Sonstige (DE-588)124396747 oth International journal of quantum chemistry Quantum Chemistry Symposium ; 29 (DE-604)BV001790797 29 Digitalisierung TU Muenchen application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007016034&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 International journal of quantum chemistry Quantum chemistry Congresses Kondensierte Materie (DE-588)4132810-3 gnd Atomtheorie (DE-588)4143338-5 gnd Molekültheorie (DE-588)4170386-8 gnd Quantenchemie (DE-588)4047979-1 gnd |
| subject_GND | (DE-588)4132810-3 (DE-588)4143338-5 (DE-588)4170386-8 (DE-588)4047979-1 (DE-588)1071861417 |
| title | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 |
| title_alt | Atomic, molecular, and condensed matter theory and computational methods |
| title_auth | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 |
| title_exact_search | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 |
| title_full | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 ed.-in-chief: Per-Olov Löwdin |
| title_fullStr | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 ed.-in-chief: Per-Olov Löwdin |
| title_full_unstemmed | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 ed.-in-chief: Per-Olov Löwdin |
| title_short | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods |
| title_sort | proceedings of the international symposium on atomic molecular and condensed matter theory and computational methods held at the ponce de leon resort st augustine florida february 25 march 4 1995 |
| title_sub | held at the Ponce de Leon Resort, St. Augustine, Florida, February 25 - March 4, 1995 |
| topic | Quantum chemistry Congresses Kondensierte Materie (DE-588)4132810-3 gnd Atomtheorie (DE-588)4143338-5 gnd Molekültheorie (DE-588)4170386-8 gnd Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Quantum chemistry Congresses Kondensierte Materie Atomtheorie Molekültheorie Quantenchemie Konferenzschrift 1995 Saint Augustine Fla. |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007016034&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV001790797 |
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