Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods: held at Ponte Vedra Beach, Florida, February 12 - 19, 1994
Gespeichert in:
| Körperschaft: | |
|---|---|
| Format: | Tagungsbericht Buch |
| Sprache: | English |
| Veröffentlicht: |
New York [u.a.]
Wiley
1994
|
| Schriftenreihe: | International journal of quantum chemistry
Quantum Chemistry Symposium ; 28 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | VII, 712 S. graph. Darst. |
| ISBN: | 0471121258 |
Internformat
MARC
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| 111 | 2 | |a International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods |d 1994 |c Ponte Vedra Beach, Fla. |j Verfasser |0 (DE-588)1800155-5 |4 aut | |
| 245 | 1 | 0 | |a Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods |b held at Ponte Vedra Beach, Florida, February 12 - 19, 1994 |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 1994 | |
| 300 | |a VII, 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 28 | |
| 650 | 4 | |a Quantum chemistry |v Congresses | |
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| 689 | 0 | |5 DE-604 | |
| 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 ; 28 |w (DE-604)BV001790797 |9 28 | |
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| 999 | |a oai:aleph.bib-bvb.de:BVB01-006592494 | ||
Datensatz im Suchindex
| _version_ | 1804124318976704512 |
|---|---|
| adam_text | Contents
Introduction
Ν. Υ.
Öhm,
J. R.
Sabin,
and M. C.
Zerrter...................... 1
On the
Occasion
of Yngve
Ohm s 60th Birthday
R. J.
Bortlett,
E. Deumens, P.O.
Löwdin,
D.
Α.
Micha,
Η.
J. Monkhorst,
J. R.
Sabin,
S. B. Trickey, and M. C. Zerner
..................... 3
Correlation and Propagation in
Time
/.
Linderberg
.............................................. 7
Electron-Nuclear
Dynamics
of Molecular
Systems
A. Diz and Y.
Öhrn......................................... 11
Semidirect
Algorithms in Electron Propagator Calculations
V. G. Zakrzewski and J. V. Ortiz
.............................. 23
Treatment of Molecular Resonances Using the Bi-Orthogonal Dilated
Electron Propagator with Application to the 2Ug Shape Resonance in e-
N2 Scattering
M.
N.
Medikeri andM. K. Mishra
............................. 29
Evaluation of Integrals Appearing in the Hylleraas
ci
Method by Expanding
1/Гџ
in Terms of a Complete Basis Set
J. E.
Pérez,
H. H.
Cuenya,
R.
H. Contreras, F. S.
Ortiz,
H.
Grinberg,
C.
G. Giribet, andM.
С
Ruiz
de
Azúa..........................
39
Self-Consistent Coupling of Atomic
Orbitals
to a Moving Charge
H.
F. M.
da Costa andD. A.
Micha............................ 49
Aspects Related to Quantum Studies of Multiphoton Excitation and
Dissociation of Diatomic Molecules
T.-F. Jiang andJ.-M. Yuan
................................... 65
Electron Scattering Mechanisms in Giant
Magnetoresistance
Computed by
the
laço
Full-Potential Method
R. K.
Nesbet
............................................... 77
From Parallel to Distributed Computing for Reactive Scattering Calculations
A. Lagana,
O. Gervasi, R.
Baraglia, andD. Laforenza
............. 85
The Calculation of Feshbach Resonances Using Coupled Propagator
Equations
H. Zhan, Y. Zhang, and P.
Winkler............................ 103
Isotope Effects in Laser-Induced Multiphoton Molecular Dynamics
O. Atabek
................................................. 113
Contents Continued on Next Page
iv CONTENTS
Chemistry and Phase Transitions from Hypervelocity Impacts
C.
T.
White,
S.
В.
Sinnott, J.
W.
Mintmire, D.
W.
Brenner,
and
D. H.
Robertson
............................................ 129
Evaluation of Group Theoretical Characteristics Using the Symbolic
Manipulation Language MAPLE
U. Tanerí
and
J.
Paldus
........
,
............................ 139
The Coupled Cluster Theory of Quantum Lattice Systems
R. F. Bishop and Y. Xian
.................................... 155
Influence of Rotation on Multiphoton Processes in hf
J. Broeckhove, B. Feyen, and P. van
Leuven
..................... 173
Effective Core Potential Study of Multiply Bonded Transition Metal
Complexes of the Heavier Main Group Elements
M. T. Benson, T. R. Cundari, Y. Li, and L. A.
Strohecker.......... 181
Coupled-Ouster Singles, Doubles, and Triples Calculations with
Hartree-Fock and Brueckner Orbital Reference Determinants: A
Comparative Study
J. D. Watts andR. J. Bartlett
................................. 195
Relativistic Coupled Ouster Theory Based on the No-Pair Dirac-
Coulomb-Breit Hamiltonian: Relativistic Pair Correlation Energies of
the Xe Atom
E. Eliav, U. Kaldor, and Y. Ishikawa
.........................,. 205
Topologica]
Analysis of Valence Electron Charge Distributions from
Semiempirical and
Ab Initio
Methods
M. Ho, H. Schmider, K. E. Edgecombe, and V. H. Smith, Jr.
....... 215
Convergence of a Sequence of Lower Bounds for (l/r) for the Noble Gas,
Alkali, and Alkaline Earth Atoms
P. Csavirtsiky
.............................................. 227
A New Representation for Ground States and Its Legendre Transforms
A. Cedillo
................................................. 231
New Approximation to the Bound States of
Schrödinger
Operators with
Coulomb Interaction
M. A. Nunez and G.
Izquierdo
В
...........................___ 241
On a Form of Nonlinear
Disápative
Wave Mechanics Valid in Position-
and Momentum-Space
D. Schuch
................................................. 251
Franck-Condon Factors and Squeezed States
A. Palma, L.
Sandoval,
and
M. Martin
......................... 261
CONTENTS
V
Extreme Electron Correlation Effects on the Electric Properties of Atomic
Anions
S.
Canuto
................................................. 265
Effects of the Finite Duration of Quantum Tunneling in Laser-Assisted
Scanning Tunneling Microscopy
M. J. Hagmann
............................................ 271
Theoretical Ion Implantation Profiles for Low Energy Protons under
Channeling Conditions
J. A. Nobel, J. R.
Sabin,
and
S.
В.
Trickey
....................... 283
Energy Depositions of Protons in
Allotropie
Carbon Ultrathin Films
J. Z. Wu, S. B. Trickey, J. R.
Sabin,
andJ. Nobel
................. 299
Examination of the Limits of Accuracy of the Extended Koopmans Theorem
Ionization Potentials into Excited States of Ions of LiH, He2, and Li2
R. C. Morrison,
C.
M.
Dixon, and J. R.
Mizeli,
Jr.
................ 309
Chiroptical Techniques and Their Relationship to Biological Molecules, Big
or Small
A. Rauk and
T. B.
Freedman
................................. 315
Multicavity SCRF Calculation of Ion
Hydration
Energies
G. H. F. Diercksen, M. Karelson, T. Tamm, andM.
С
Zerrter...... 339
Quantum-Mechanical Investigation of Large Water Ousters
K.
N. Kirschner
and
G. C
Shields
.............................. 349
Solvent Effects on the Electronic Spectrum of Reichardt s Dye
R.
Bieca de
Alencastro, J. D.
da Motta
Neto,
andM.
С.
Zerner
...... 361
Determination of Higher Electric Polarizability Tensors from Unrelaxed
Coupled Ouster Density Matrix Calculations of Electric Mura pole
Moments
T. Pluta, J.
Noga,
and
R. J.
Bortlett
............................ 379
Nonlinear Optical Effects in Molecules and Polymers: Issues and
Opportunities
P.
N.
Prasad
and S. P.
Karna
................................. 395
Calculation of Optical Second-Harmonic Susceptibilities and Optical Activity
for Crystals
Z. H.
Levine
............................................... 411
The Relation between Magnetism and Electronic Transport Properties in
Strongly Correlated Electron Liquids, Including High Tc Materials
N.
H. March
............................................... 421
Contents Continued on Next Page
vi
CONTENTS
Complexity of Entanglements and Degree of Folding in Branched Polymers
with Excluded-Volume Interaction
G. A. Arteca
............................................... 433
Ab
Initio Investigation of the Static Polarizability of Planar and Twisted
Infinite Polythiophene Chains
D. H. Mosley, J. G. Fripiat, B. Champagne, andJ.-M.
André
........ 451
Dependence of the Electronic Structure on the Chain Geometry in
Stereoregular Polypropylene: An Exploratory Theoretical Study
I.
Flamant,
D.
H.
Mosley,
M.
Deleuze,
J.
M.
Andre, and
J. Delhalle
................................................ 469
Semiempirical Studies of the Interaction between Metals and
π-
Conjugated Polymers: Sodium on Diphenylpolyenes and Aluminum on
Poly(p-phenylenevinylene)
and Derivatives
M.
Lögdlund
and
J. L. Brédas
................................ 481
Elemental Carbon Isomerism
D. J. Klein andX. Liu
....................................... 501
A Note on the Number of Spanning Trees in Buckminsterfullerene
JV.
Trinajstić, Z. Mihalić,
and
F. E.
Harris...................... 525
Theoretical Study on the Non-Adiabatic
Photodissociation
Process of Argon
Cluster Ions
Ari
T.
Ikegami and S. Iwata
.:................................... 529
First-Principles Monte Carlo Simulated Annealing Study of the Structures
and Properties of Hydrogenated lithium Clusters
V. Keshari and Y. Ishikawa
.................................. 541
On the Interaction of Cyanate and Thiocyanate Anions with Li+ and Mg2+
M. Probst
................................................. 553
SC-MEH-MO Calculations on Lanthanide Systems. I. Sm(Cp*)2,
o/XPentamethyl-CyclopentaldienylJSmill)
E.
A. Boudreaux and
E.
Baxter
................................ 565
Structural and Electronic Studies of Ga3As3, Ga4As3,
P.Piqiúni, S.
Canuto,
and A. Fazzio
........................... 571
Diborane, Dialane,
and DigaUane: Accurate Geometries and Vibrational
Frequencies
D. H.
Magers,
R. B.
Hood, and J.
Leszczyński
................... 579
Relativistk
Deastty-Fuiictioiuu
Studies of Naked and
Ligated
Gold
Ousters
O. D. Haberien, S.-C. Chung, andN.
Rösch...................... 595
CONTENTS
Vil
Dynamics of Metallic and Molecular Hydrogen through Density-
Functional Simulations
J. Theilhaber
.............................................. 611
Thermochemical Tests of a Kinetic-Energy Dependent Exchange-
Correlation Approximation
A. D. Becke
............................................... 625
Density-Functional LCAO Calculations for Solids: Comparison between
Hartree-Fock and Kohn-Sham Structural Properties
M. Causa
and A. Zupan
..................................... 633
A Density Functional Study of the Interaction of CO2 with a Pd Atom
S. Sirois, M. Castro, and D. R. Salahub
......................... 645
A Study of Small Systems Containing
H
and
О
Atoms Using Nonlocal
Functional: Comparisons with
Ab Initio
and Experiment
J. M.
Seminario
............................................ 655
Electronic Properties of Multiple Delta-Doped Layers in Silicon and GaAs
L. M. R. Scolfaro, D. Beliaev, J. R.
Leite,
A. T. Lino, and
E. K. Takahashi
............................................ 667
Quantum Size Effects in Hexagonal Aluminum Films
J.
С
Boettger, U.
Birkenheuer, N. Rösch,
and
S.
В.
Trickey
......... 675
On the Role of Doping in High-Tc Superconductors
С
Mei
and
V. H.
Smith, Jr.
.................................. 687
List of Participants
............................................. 695
Author Index
................................................. 711
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| genre_facet | Konferenzschrift 1994 Ponte Vedra Beach Fla. |
| id | DE-604.BV009949632 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:43:46Z |
| institution | BVB |
| institution_GND | (DE-588)1800155-5 |
| isbn | 0471121258 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-006592494 |
| oclc_num | 31612746 |
| open_access_boolean | |
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| physical | VII, 712 S. graph. Darst. |
| publishDate | 1994 |
| publishDateSearch | 1994 |
| publishDateSort | 1994 |
| publisher | Wiley |
| record_format | marc |
| 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 1994 Ponte Vedra Beach, Fla. Verfasser (DE-588)1800155-5 aut Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at Ponte Vedra Beach, Florida, February 12 - 19, 1994 ed.-in-chief: Per-Olov Löwdin Atomic, molecular, and condensed matter theory and computational methods New York [u.a.] Wiley 1994 VII, 712 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier International journal of quantum chemistry : Quantum Chemistry Symposium 28 Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1994 Ponte Vedra Beach Fla. gnd-content Quantenchemie (DE-588)4047979-1 s DE-604 Löwdin, Per Olov 1916-2000 Sonstige (DE-588)124396747 oth International journal of quantum chemistry Quantum Chemistry Symposium ; 28 (DE-604)BV001790797 28 Digitalisierung TU Muenchen application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006592494&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 Ponte Vedra Beach, Florida, February 12 - 19, 1994 International journal of quantum chemistry Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd |
| subject_GND | (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 Ponte Vedra Beach, Florida, February 12 - 19, 1994 |
| 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 Ponte Vedra Beach, Florida, February 12 - 19, 1994 |
| title_exact_search | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at Ponte Vedra Beach, Florida, February 12 - 19, 1994 |
| title_full | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at Ponte Vedra Beach, Florida, February 12 - 19, 1994 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 Ponte Vedra Beach, Florida, February 12 - 19, 1994 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 Ponte Vedra Beach, Florida, February 12 - 19, 1994 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 ponte vedra beach florida february 12 19 1994 |
| title_sub | held at Ponte Vedra Beach, Florida, February 12 - 19, 1994 |
| topic | Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Quantum chemistry Congresses Quantenchemie Konferenzschrift 1994 Ponte Vedra Beach Fla. |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=006592494&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV001790797 |
| work_keys_str_mv | AT internationalsymposiumonatomicmolecularandcondensedmattertheoryandcomputationalmethodspontevedrabeachfla proceedingsoftheinternationalsymposiumonatomicmolecularandcondensedmattertheoryandcomputationalmethodsheldatpontevedrabeachfloridafebruary12191994 AT lowdinperolov proceedingsoftheinternationalsymposiumonatomicmolecularandcondensedmattertheoryandcomputationalmethodsheldatpontevedrabeachfloridafebruary12191994 AT internationalsymposiumonatomicmolecularandcondensedmattertheoryandcomputationalmethodspontevedrabeachfla atomicmolecularandcondensedmattertheoryandcomputationalmethods AT lowdinperolov atomicmolecularandcondensedmattertheoryandcomputationalmethods |