Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods: held at St. Augustine, Florida, March 13 - 20, 1993
Gespeichert in:
| Körperschaft: | |
|---|---|
| Format: | Tagungsbericht Buch |
| Sprache: | English |
| Veröffentlicht: |
New York, NY
Wiley
1993
|
| Schriftenreihe: | International journal of quantum chemistry
Quantum Chemistry Symposium ; 27 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XXVII, 828 S. graph. Darst. |
| ISBN: | 0471025054 |
Internformat
MARC
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| 111 | 2 | |a International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods |d 1993 |c Saint Augustine, Fla. |j Verfasser |0 (DE-588)5099182-6 |4 aut | |
| 245 | 1 | 0 | |a Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods |b held at St. Augustine, Florida, March 13 - 20, 1993 |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, NY |b Wiley |c 1993 | |
| 300 | |a XXVII, 828 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 27 | |
| 650 | 4 | |a Quantum chemistry |v Congresses | |
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| 830 | 0 | |a International journal of quantum chemistry |v Quantum Chemistry Symposium ; 27 |w (DE-604)BV001790797 |9 27 | |
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Datensatz im Suchindex
| _version_ | 1804122886661734400 |
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| adam_text | Contents
Introduction
Ν. Υ.
Ohm, J. R.
Sabin,
and M.
С.
Zerner
...................... ix
List of Participants
............................................. xi
My Life as a Physicist: Memories and Perspectives
C. C. J.
Roothaan
.......................................... 1
New Algorithms for Calculating 3n-j Symbols
С С.
J. Roothaan
.......................................... 13
The Diatomic Molecule Project at LMSS
1956-1966:
Broken Bottlenecks
B.
J. Ransil
............................................... 25
Statistical Electron Correlation Coefficients for
29
States of the Heliumlike
Ions
N.
M. Cann, R. J. Boyd, and A. J. Thakkar
..................... 33
Investigation of the Correlation Energy Component of the Intermolecular
Interaction Energy
E. Kapuy, F.
Bogár,
С.
Kozmutza, and
E. Tfirst
.................. 43
Triple Excitations in Coupled-Cluster Theory: Energies and Analytical
Derivatives
J. D. Watts andR. J. Bartlett
................................. 51
Electron Propagator Theory with the Ground State Correlated by the Coupled-
Cluster Method
L. Meissner andR. J. Bartlett
................................ 67
On the Removal of the Exchange Singularity in Extended Systems
G. Aissing and H. J. Monkhorst
............................... 81
In
Memoriam:
Michael Andreas
Schlüter, 1945-1992
L.
Fritsche,
H.
Monkhorst, and S. Trickey
...................... 91
Local Density and Gradient-Corrected Functionals for Short-Range Corre¬
lation: Antiparallel-Spin and Non-RPA Contributions
J. P. Perdew
............................................... 93
Asymptotic Structure of the Kohn-Sham Effective Potential at Metal Surfaces
M. K.
Harbola and V.
Sahni
................................. 101
Correlation Corrected Band Structures of Quasi ID and 2D Periodic Systems
and Level Distributions of Disordered Chains; New Method with Cor¬
relation for Dynamic Nonlinear Optical Properties of Periodic Polymers
J.
Ladik
and P. Otto
........................................
Ill
Contents Continued on Next Page
IV
CONTENTS
Third-Order Meller-Plesset Perturbation Theory of Electron Correlation in
Infinite Systems: A Comparison of Carbon- and Silicon-Based Polymers
S. Suhai
.................................................. 131
Spin-Polarized LCGTO-FF Band Structure Technique: Application to
3d
Transition Metal Monolayers
J. C
Boettger
.............................................. 147
Density-Functional Theory in Glass Chemistry
M. P. Teter
............................................... 155
Ab Initio
Investigation of Void Stabilization: Oxygen in Nickel
R. C
Boehm and A. Banerjee
................................. 163
V4+ Doping into SiO2, ZrO2 and ZrSiO» Structures. An
Ab
Initio Perturbed
Ion Study
J. Andres,
A. Beltrán,
J.
Carda,
and
G.
Monrós
.................. 175
Towards an Understanding of the Electronic Structure of Mott-Insulating
Transition Metal Oxides
С
Mei
and
V. H.
Smith, Jr.
.................................. 187
Electronic and Geometric Characteristics of Precrystalline Structures in Highly
Dispersed Rh Catalysts
G. L. Estiu andM.
С
Zerner
................................. 195
Electronic States Induced by a Ga Vacancy in the
GeAsi-^P*
Alloy
L. M. R. Scolfaro, R. Pintanel, A. Fazzio, andJ. R.
Leite .......... 213
Electronic Stopping Power for Protons in an LiF Monolayer
J. Z. Wu, S. B. Trickey, andJ. R.
Sabin
........................ 219
Some Density-Functional lmto Studies of Electronic Properties of Quasi-
One-Dimensional Systems
M.
Springborg............................................. 227
Rules for Intrinsically (Super) Conducting Polymers
G. Aissing, H. J. Monkhorst, and
С. Ни ........................
245
Energetics of Small Clusters of Stabilized Jellium: Continuum and Shell-
Structure Effects
M
Brajczewska,
С
Fiolhais, andJ. P. Perdew
................... 249
Density-Functional and
Ab
Initio Computational Studies of Palladium
Ousters
J. M.
Seminario,
M. C.
Concha, and P. Politzer
.................. 263
Multiconfigurational Spin-Adapted Single-Reference Coupled Ouster
Formalism
X. Li andJ. Paldus
......................................... 269
CONTENTS
V
Computation and Analysis of the Full Configuration Interaction Wave Func¬
tion of Some Simple Systems
G. L. Bendazzoli and S.
Evangelisti
............................ 287
A Note on the Calculation of Some Transformation Coefficients
Z. Wen
.................................................. 303
Rigorous Interpretation of Electronic Wavefunctions. IV. Origins of the
Unusual Stability of the
1
,3-Dimethylimidazol-2-Ylidene Carbene
J. Cioslowski
.............................................. 309
Molecular SCF Calculations Using a Basis of Numerical
Orbitals
J. D.
Talman
.............................................. 321
Basis
Set Dependence
oîAb-Initio
Calculated
Vibration
Frequencies
M.
Flock
and M.
Ramek
.................................... 331
Double
and Quadruple
Zeta
Contracted Gaussian Basis Sets for Hydrogen
through Neon
A. J. Thakkar, T.
Koga,
M.
Saito,
and
R.
E.
Hoffmeyer............ 343
Kinetic Energy Component in the Divide-and-Conquer Method
Z. Zhou
.................................................. 355
Statistical
Microdynamics
of Extended Systems in Natural Function Spaces
R. G. Brown andM. Ciftan
.................................. 363
Determinantal Inequalities among (r )
P. Csavinszky
............................................. 377
Relativistic Quantum Defect Orbital Calculations of Singlet-Singlet Transi¬
tions in the Zinc and Cadmium Isoelectronic Sequences
C. Lavín,
P. Martin, I. Martin, andJ. Karwowski
................ 385
Properties of the Two-Electron Ionization Ladder and Related Good Quantum
Numbers
Y. Komninos, S. Themelis, M. Chrysos, and
С
A. Nicolaides
....... 399
A Comparison of Ground-State Averages in Electron Propagator Theory
J. V. Ortiz
................................................ 407
Comparison of Ground and Triplet State Geometries of Malonaldehyde
K.
Luth
and
S.
Scheiner ..................................... 419
Electric MuMpole Moment Integrals Evaluated over Slater-Type
Orbitals
X. Zheng andM.
C. Zemer
................................... 431
Success and Pitfalls of the Dielectric Continuum Model in Quantum Chemical
Calculations
A. H.
de Vries,
P.
Th.
van Duijnen, and A. H.
Juffer
.............. 451
Contents Continued on Next Page
VI
CONTENTS
Quantum Field Theoretical Methods in Chemically Bonded Systems. V.
Potential Energy Curves for N2 (Xі It
) -♦
2N(4S)*
T. E. Sorensen, W. B. England, and D. M. Silver
................. 467
Ab
Initio SCF Investigation of the Potential Energy Surface of 4-Aminobutanol
A.-M. Kelterer andM.
Ramek
................................ 479
Solvent Effect on the Potential Surface of the Proton Transfer in [H3N
—
H
—
NH3]+
J.
Gao
................................................... 491
Instability in Chemical Bonds. II. Theoretical Studies of Exchange-Coupled
Open-Shell Systems
K. Yamaguchi, M. Okumura, K. Takada, and S. Yamanaka
........ 501
Quantum Wavepacket Dynamics for the
Σ+
States of Boron Hydride
J. Broeckhove, B. Feyen, P. Van
Izuven,
R.
Cimiraglia, andM.
Persico
517
An Improved Eikonal Treatment of Rotationally Inelastic He
—
H2 Scattering
J.
M. Cohen and
G. R.
Fantini
................................ 527
Assessment of Molecular Shape Fluctuations Along Dynamic Trajectories
G. A. Arteca
............................................... 547
Quantum Functional Sensitivity Analysis for the
3-D (/ = 0)
H
+
H2 Reaction
J. Chang andN. J. Brown
.................................... 567
Theoretical Study of the Reaction of
Cd (
S, 3P,
P)
with the Methane Molecule
S. Castillo,
A. Ramírez-Solís,
and
E.
Poulain ....................
587
Use of Energy Partitioning for Predicting Primary Mass Spectrometric Frag¬
mentation Steps: A Preliminary Account
I. Mayer
andĂ.
Gömöry .....................................
599
Light Particles Interacting with Organic Molecules
JV. H. March
.............................................. 607
Partial Widths of Feshbach Funnel Resonances in the Na(3p)
·
H2 Exciplex
S. L. Mielke, G. J. Tawa,
D. G. Truhlár,
and
D.
W.
Schwenke ...... 621
Critical Test of PMS-Calculated Proton Affinities
P.
Burk,
K. Herodes,
I.
Koppel,
and I.
Koppel.................... 633
ZnO
Clusters Models: An AMI and mndo Study
J. B. L. Martins, E.
Longo,
and J. Andres
....................... 643
Correlation and Pairing in
Cšcľ
Ions. Superconductivity of Alkali and Alkaline
Earth Compounds of Cm
S.
Larsson
and L. Rodriguez-Monge
___....................... 655
Ab
Initio Coupled and Uncoupled Hartree-Fock Calculations of the Polar-
izabUhies of Finite and Infinite Polyacetylene Chains
B. Champagne, D. H. Mosley, andJ.-M. Andre
.................. 667
CONTENTS
vii
A Green s Function Calculation of the Zero-Voltage STM Resistance of a
One-Dimensional Chain Coupled to Two Jellium Surfaces
V.
Mujica
and G. Doyen
..................................... 687
Intramolecular Coupling Effect in the Refractive Index for a Simple Three-
Level Model of Molecules Diluted in Water
M. Garcia-Sucre, J. L.
Paz, E.
Squitieri, and V.
Mujica
............ 699
Theoretical Study of the C- vs. O-Acylation of Metal Enolates. Frontier
Molecular Orbital Analysis Including Solvent Effects
V. G. Saragoni, R. R.
Contreras,
A. J. Aizman
................... 713
Quantum Defect Orbital Study of Electron Transitions in
Rydberg
Molecules.
I. Triatomic Hydrogen
I. Martin, J. Karwowski,
G. H. F.
Diercksen, and
C. Lavin
......... 723
Ab Initio
Study of the Ground and Excited States of LiNe
/.
Sadlej and W. D. Edwards
................................. 731
Theoretical Study of the Geometric Structures and Energetic Properties of
Anionie
Clusters. Ago (n
= 2
to
6)
I. G. Kaplan, R.
Santamaría,
and O. Novaro
.................... 743
Accurate LCAO Ground State Calculations of HeH2+ Using Slater-Type
Orbitals
В.
Etemadi and H. W. Jones
................................. 755
Low-Lying States of SF6 and SFe: Electron Affinity of SF6 and Electron
Detachment of
SF^
К.
W. Richman
and A. Banerjee
.............................. 759
High Performance Computing in Chemistry and Massively Parallel Com¬
puters: A Simple Transition?
R. A. Kendall
.............................................. 769
Atomistic Simulations on Parallel Architectures
R. K.
Kalia, W.
Jin,
S. W. de
Leeuw,
A.
Nakano,
and P. Vashishta
.. 781
Efficient Computation of Electron-Repulsion Integrals in
Ab
Initio Studies
of Polymeric Systems
D. H. Mosley, J. G. Fripiat, B. Champagne, and J.-M.
André
....... 793
Experiments Pursuant to Determining the Barrier Traversal Time for Quan¬
tum Tunneling
M. J. Hagmann and L. Zhao
................................. 807
Theoretical Studies of the Oxidation of N- and S-Containing Compounds by
Cytochrome P450
G. H. Loew and Y.-T. Chang
................................. 815
Author Index
.................................................. 827
|
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| genre_facet | Konferenzschrift 1993 Saint Augustine Fla. |
| id | DE-604.BV008551521 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T17:21:00Z |
| institution | BVB |
| institution_GND | (DE-588)5099182-6 |
| isbn | 0471025054 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-005620822 |
| oclc_num | 29534831 |
| open_access_boolean | |
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| physical | XXVII, 828 S. graph. Darst. |
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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 1993 Saint Augustine, Fla. Verfasser (DE-588)5099182-6 aut Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at St. Augustine, Florida, March 13 - 20, 1993 ed.-in-chief: Per-Olov Löwdin Atomic, molecular, and condensed matter theory and computational methods New York, NY Wiley 1993 XXVII, 828 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier International journal of quantum chemistry : Quantum Chemistry Symposium 27 Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1993 Saint Augustine 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 ; 27 (DE-604)BV001790797 27 Digitalisierung TU Muenchen application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005620822&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 St. Augustine, Florida, March 13 - 20, 1993 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 St. Augustine, Florida, March 13 - 20, 1993 |
| 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 St. Augustine, Florida, March 13 - 20, 1993 |
| title_exact_search | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at St. Augustine, Florida, March 13 - 20, 1993 |
| title_full | Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods held at St. Augustine, Florida, March 13 - 20, 1993 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 St. Augustine, Florida, March 13 - 20, 1993 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 St. Augustine, Florida, March 13 - 20, 1993 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 st augustine florida march 13 20 1993 |
| title_sub | held at St. Augustine, Florida, March 13 - 20, 1993 |
| topic | Quantum chemistry Congresses Quantenchemie (DE-588)4047979-1 gnd |
| topic_facet | Quantum chemistry Congresses Quantenchemie Konferenzschrift 1993 Saint Augustine Fla. |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005620822&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV001790797 |
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