quantum chemistry - International Atomic Energy Agency

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international
quantum chemistry
Journal of
QUANTUM CHEMISTRY
SYMPOSIUM NO. 21. 1987
Proceedings of the
International Symposium on
Quantum Chemistry,
Solid-State Theory,
and Computational
Methods
at Whitney Marine Bio^ogica; Laboratc
Manneiand Florida Marct"' "2-2" 1987
Editor in Chief: Per-O'iov Lowd»n
Special Editors: N Yngve Ohm
John R Sabm
i' C Zerner
An Intersciences Publication
published by JOHN WILEY & SONS
New York • Chichester • Brisbane • Toronto •
Singapore
UQSAF
!SS^ 0360-8832
Of
International Journal of QUANTUM CHEMISTRY
Quantum Chemistry Symposium No. 21
CONF-8703238—
DE88 005614
Proceedings of the
International Symposium on
Quantum Chemistry, Solid-State Theory,
and Computational Methods
Held at Marineland, Florida, March 12-21, 1987
Editor-in-Chief: Per-Olov Lowdin
Special Editors: N. Yngve Ohrn, John R. Sabin and
Michael C. Zerner
an Interscience® Publication
published by JOHN WILEY & SONS
DISTRIBUTION W ^:v
International Journal of QUANTUM CHEMISTRY
Quantum Chemistry Symposia
Honorary Editorial Board:
Kenichi Fukui Gerhard Herzberg
Editor-in-Chief: Per-Olov Lowdin
Editors: Jean-Louis Calais N. Yngve Ohm
Michael Zerner
Associate Editors: Osvaldo Goscinski John R. Sabin
Editorial Board:
Raymond Daudel Masao Kotani John A. Pople
Ernest Davidson Roy McWeeny Alberte Pullman
Geoigc G. Hall Kimio Ohno Bernard Pullman
Laurens Jansen Robert G. Pan- Harrison Shull
Ruben Pauncz
Advisory Editorial Board:
R. Ahlrichs J. Cizek A. B. Kunz W.C. Nieuwpoort P. Siegbahn
J. M. Andre J. P. Dahl W. Kutzelnigg O. Novaro J. Simons
J. Avery G. H. F. Diercksen W. Lester A. Ovchinnikov P. N. Skancke
A. v. d. Avoird D. E. Ellis R. D. Levine J. Paldus Y. G. Smeyers
PS. Bagus C. F. Fischer D. Micha S. Peyerimhoff V. H. Smith, Jr.
R.J. Bartlett R. Flannery W. Miller R. Rein B.T. Sutcliffe
K. -F. Berggren H. Fukutorne K. Morokuma B. Roos AC. Tang
G. Berthier F. A. Gianturco H. Nakatsuji K. Schwarz H. Taylor
D. L. Beveridge K.-H. Hsu M. Newton M. Seel A. Veiltard
This volume constitutes a part of the annual subscription to the International Journal of Quantum
Chemistry, vol. XXXII, and as such is supplied without additional charge to subscribers. Single copies can
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Contents
Introduction
P. O. Lowdin, N. Y. Ohrn, J. R. Sabin, and M. C. Zerner 1
List of Participants 3
Remarks at the Sanibel Symposia, Marineland, Florida, March 18, 1987
M. Faxen 13
Theory of Condensed Matter and New Materials
L. Fritsche 15
Theory of Quasiparticle Energies: Band Gaps and Excitation Spectra in Solids
S.G. Louie andM.S. Hybertsen 31
A Quasiparticle Calculation of the Dispersion Curves of Gallium Arsenide
Based on a Full Hartree-Fock Approximation
R. Padjen, D. Paquet, and F. Bonnouvrier 45
n-Point Green's Functions in the Anderson Model
F. Mancini, M. Marinaro, and Y. Nakano 55
Progress in the Study of Transition Metal Impurities in III-V and II-VI
Materials
A. Fazzio 65
On the Possibility of Negative-U Systems for Transition Metals Impurities
in Semiconductors
R. Mota and A. Fazzio 73
Dielectric Response to an Acceptor Ion in a Gai__Al,As/GaAs/Ga,_ Al,As
t x
Quantum Well
P. Csavinszky and A. M. Elabsy 79
Ground State Electronic Properties of Fe-B Complex Pair in Silicon
L.V.C. Assali and JR. Leite 89
The Influence of Hydrogen in the Magnetism of Pd Fe
3
E.Z. daSilva andC.A. Kuhnen 99
Band Structure of Silicon by the Self-Consistent Variational Cellular Method
A. T. Lino, E.K. Takahashi, J.R. Leite, and A. C. Ferraz 105
Pathological Aspects of Restricted Haitree-Fock Band Calculations for —
Metallic Chains
J. DelhalleandJ.-L. Calais 115
Brillouin Zone Treatment in Total Energy Calculations of Peierls Distorted
Chains
J. Mintmire andC.T. White 131
Perturbational Approach to Aperiodicity of Polymer Systems
A. Imamura and Y. Aoki 137
Spectroscopic Analysis of the Conformations of Polyaniline Oligomers
C.B.Duke, A. Pawn, andW.R. Salaneck 153
Contents Continued on Next Pmge
The Effect of Additional Fused Rings on the Stabilities and the Band Gaps of
Heteroconjugated Polymers
Y.S. LeeandM. Kertesz 163
Density Functional Theory Formalism
J. Keller and E. Ludena 171
Density Functional Rationale of Chemical Reaction Coordinate
A. Tachibana 181
Reflection Properties of Reaction Paths in the Reduced Nuclear Configura-
tion Space
P.G. Mezey 191
Generalized Langevin Theory for Many-Body Problems in Chemical
Dynamics: Explicit Coordinate Motion in Molecular Solvents
S. A. Adelman 199
Scattering of Fast Electrons and X-rays from CO Molecules
2
A.K. Jain, A.N. Tripathi, V.H. Smith, Jr., andA.J. Thakkar 217
Collisional Time Correlation Function Approach to the Interaction of Light
with a Polyatomic System
D. Srivastava andD.A. Micha 229
Generating Wave Functions from Classical Trajectory Calculations: The
Divergence of Streamlines
CD. Stodden andD.A. Micha 239
Kinetics of Charge Transfer at Metal Electrolyte Interfaces: From Classical to
Quantum Statistics
L. Blum, M. Quijada, and P.P. Schmidt 245
Theory of Electron Degradation and Yields of Initial Molecular Species
Produced by Ionizing Radiation
M. Inokuti, M.A. Dillon, M. Kimura 251
Ab Initio Calculations on H + C H -> C H Using Unrestricted Moller-
2 2 2 3
Plesset Peturbation Theory with Spin Projection
C. Sosa andH.B. Schlegel 267
A Theoretical Analysis of Photoaddition Reactions of Hydroxylazoaromatic
Compounds and the Related Thione Analogs with Olefins
J. Feng, X. Zheng, andM.C. Zerner 283
Electron Ejection Cross Sections in Electron and Ion Impact lonization: Ab
Initio and Semiempirical Calculations
S.T.MansonandJ.H. Miller 297
Semiempirical Relationship for the Total Cross Section for Electron Scattering
in Atoms and Molecules
J.C. NogueiraandJ.E. Chaguri 307
Contents Continued on Next Page
Electron Transfer in a Microscopically Inhomogeneous Medium
/. Rips and J. Jortner 313
A Dynamical Approach to Electron Transfer Reactions
E. Deumens, Y. Ohm, and L. Lathouwers 321
Electron Transfer Reactions Dynamically Coupled to a Dielectric Medium:
Orientational Effects and Bridge Assistance
K.V. MikkelsenandM.A. Ratner 341
Theoretical Calculation of the Capacity of an Electrode/Liquid Electrolyte
Interface
E.E. MolaandJ.L. Vincente 355
Long-Range Interactions Between Probes, Particles and Surfaces
R.H. Ritchie andJ.R. Manson 363
Complex Perturbation and Deperturbation Procedures Applied to Photofrag-
mentation Cross-section Calculations
R. L eebvre and M. Garcia-Sucre 377
Rotational Predissociation Dynamics in Weakly Bound Molecular Systems:
The Ar-N and Ae-O Examples
2
F.A. Gianturco, G. Delgado-Barrio, 0. Roncero, and P. Villarreal 389
Centrifugal Distortions in Molecules: An Ab Initio Approach with Application
to Water
L.I. Lohr , 407
Solution of the Integral Dirac Equation in Momentum Space
Y. Ishikawa, W. Rodriguez, and S.A. Alexander 417
Toward Fully Numerical Evaluation of Momentum Space Hartree-Fock Wave
Functions. Numerical Experiments on the He Atom
J. Delhalle and M. Defranceschi 425
The Husimi Function for Electron Distributions
M.E. Casida, J.E. Harriman, andJ.L. Anchell 435
Electron Affinities of States of Sc and Cu
D.R.Beck,Z. Cai, and G. Aspromallis 457
Applying Electron Propagator Theory to Electron Affinities
J.V. Ortiz 469
Calculation of Spectra and Spin-Spin Coupling Constants Using a Coupled-
Cluster Polarization Propagator Method
J. Geertsen, J. Oddershede, andG.E. Scuseria 475
Coupled-Cluster Evaluation of Geometrical Derivatives of Properties Using
Non-Relaxed Orbitals
H. Sekino and R.J. Bartlett 487
Contents Continued <m Next Pegs
Analytic Evaluation of Energy Gradients for the Single and Double Excitation
Coupled Cluster (CCSD) Wave Function: A Comparison with Configura-
tion Interaction (CISD, CISDT, and CISDTQ) Results for the Harmonic
Vibrational Frequencies, Infrared Intensities, Dipole Moment, and Inver-
sion Barrier of Ammonia
G.E. Scuseria, A. C. Schemer, J.E. Rice, T.J. Lee,
andH.F. Schaefer III 495
Geometry Optimization of Organometallic Complexes: A Study of Basis Sets
R.L. Williamson andM.B. Hall 503
A New Symmetric Group Program for Direct Configuration Interaction
Studies of Molecules
A. Guldberg, S. Rettrup, G.L. Bendazzoli, and P. Palmieri 513
On the Use of an Extended Nucleus in Dirac-Fock Gaussian Basis Set
Calculations
Y. Ishikawa and H. M. Quiney 523
Studies in the Paired Orbital Method. I.
R. Pauncz, B. Kirtman, andW.E. Palke 533
Excited State Properties Utilizing Effective Core Potentials
PA. KilzerandH.A. Kurtz 539
A Possible Solution to Rotational Invariance and Silicon Parameter Problem
in the MNDQ Approximation
P.DedkandL.C.Snyder 547
Some Comments on the Alteration of the Coloumb Bound States by a Barrier ^
Perturbation
M.A. Natiello, E.J. Brdndas, and A.R. Engelmann 555
A Study on the Connected Moments Expansions for the Correlation Energy
via an Exactly Soluble Problem
J. Cioslowski 563
Effect of Vibronic Coupling on the Long Range Intermolecular Interaction
T. Yamabe and Y. Asai 569
Electron Localization in Clusters
U. Landman, R.N. Barnett, C.L. Cleveland, D. Scharf,
and J. Jortner 573
On the Hybridization in Some Archimedean Carbon Clusters
K. Kovaievic and A. Graovac 589
Properties of the BC1 Molecule Studied by Fourth-Order Many-Body
Perturbation Theory
F. MUller-Plathe andG.H.F. Diercksen 595
Contents Continued en Next Page
Ab Initio Studies on Hyponitrous Acid
R.E. Brown, G.D. Mendenhall, andR.J. Bartlett 603
Study of the Conformation of the Dilithioacetylene Molecule
A. Jaworski, W.B. Person, L. Adamowicz, and R. J. Bartlett 613
Ab Initio MRD-CI Calculations for the Propagation Step of Cationic Poly-
merization of Oxetanes Based on Localized Orbitals
J.J. Kaufman, P.C. Hariharan, andP.B. Keegstra , 623
Comparison of Ab Initio MODPOT Interaction Energy Components Against
Large Basis Set MBPT (4) Calculations for Nitromethane Dimer
W. A. Sokalski, P.C. Hariharan, and J.J. Kaufman 645
Ab Initio MO Study on Fe Out-of-Plane Displacement and Fe-Ligand Vibra-_
tion in Five-coordinate Fe-Porphyrin
M. Saito and H. Kashiwagi 661
Basis Sets and Restricted Hartree-Fock Instabilities in Thiocarbonyls
W.H.Fink 669
The Hylleras-CI Integrals in Molecular Calculations. II. Three- and Four-
electron Integrals and Tests for Two-electron Many-center Integrals
A. Largo-Cabrerizo, C. Urdaneta, G.C. Lie, and E. dementi 677
An "£ Matrix" for the Lowdin Function, Expanded in a Taylor Series: An
Analytic Treatment of Molecular Charge Density Near the Origin
H. W. Jones, B. Bussery, andC.A. Weatherford 693
Schrodingers Equation and Continued Fractions
D.R. Masson 699
The Freeon Unitary Group Procedure and the Structure of Matter
F.A. Matsen 713
Closed Formulas for One- and Two-Center Harmonic Oscillator Integrals
A. Palma, L. Sandoval, andJ. Morales 729
Photoelectron Spectra of Some Compounds Containing the Trifluoromethyl
Group
T. CvitaS, I. Novak, and L. Klasinc 737
Transition to Global Stochasticity in a Driven Morse Oscillator
J.M. YuanandY. Gu 743
Abstracts
Approach to Equilibrium and Lyapunov Converters
J. Kumiddk and E. Brandos 749
Rayleigh-Schrodinger Perburbation Expansions for a Hydrogen Atom in a "
Polynomial Pertubation
E.R. Vrscay 751
Consents Continued on Next Page
Quantum Chemical Calculations on Ion Pairs. II. Structure of Haloacetic
Acids in Aqueous Solution
R.R. Contreras, A. Aizman, D. Morales, and M. E. Llanos 753
An Exact Projection Method for the Lowest Eigenstate of Singular Multi-
dimensional Schrodinger Equations
D. Bessis, C.R. Handy, and T. Morley 755
Renormalized Inner Projection, Symbolic Computation and Lowdin Rational
Approximants in Explicit Form
J. Cizek, F. Vinette, andE.R. Vrscay 757
Many-body Studies of the Structure and Spectra of CO
3
S. CanutoandG.H.F. Diercksen 759
Preliminary Report on a Local-density Functional Study of Polysilane Chains
J.W. Mintmire 761
Experimental and Theoretical Studies of the Stabilities and Infrared Spectra of
the Cytosine Tautomers
7.5. Kwiatkowski, W.B. Person, K. Szczepaniak, andM. Szczesniak 763
Experimental and Theoretical Studies of Tautomers of Nucleic Acid Bases
W. B. Person, K. Szczepaniak, M. Szczesniak, J. S. Kwiatkowski,
and L. Hernandez 765
Author Index , 767
Introduction
Parts I and II of the 27th annual Sanibe! Symposia were held March 12-2!, 1987
at the University of Florida Whitney Marine Laboratory at Marineland on the Atlantic
coast of Florida. This has been the location for the meeting for the last 3 years and
provides a setting for the symposia with some of the rustic charm of Sanibel Island,
where the first several symposia were held. This volume contains the proceedings of
Part II.
The 1 '/2 week program started with a 3-day symposium on Quantum Biology and
Quantum Pharmacology (Part I), the proceedings of which are published in a separate
volume, and continued with a full week of the International Symposium on Quantum
Chemistry, Solid-State Theory, and Computational Methods (Part II).
The symposia gathered about 300 participants from all over the world. All the
presented papers submitted for publication in the proceedings were subjected to the
regular refereeing procedures of the International Journal of Quantum Chemistry.
Subject to these limitations, the proceedings contain essentially the invited and con-
tributed papers presented at the conference.
The organizers would like to acknowledge the following sponsors for their support
of the symposia:
(1) The Office of Naval Research through grant N00014-87-G-0I02. The United
States Government has a royalty-free license throughout the world in all copy-
rightable material contained herein.
(2) The Department of Energy through grants DE-FG03-85CE90229 and DE-
FG05-87ER60523.
(3) The Air Force Office of Scientific Research through grant AFOSR-87-0111.
(4) The National Foundation for Cancer Research.
(5) The University of Florida.
Particular thanks go to the staff of the Quantum Theory Project at the University of
Florida for handling the many administrative, clerical, and practical details. In partic-
ular we would like to mention the contributions of Ms. Joanne Bratcher, Mrs. Arline
Succovv, Ms. Robin Bastanzi, Dr. Erland Sangfelt, and Messrs. Qun Feng, Ken
McGill, William Parkinson, Charles Taylor, Xuehe Zheng, Keith Runge, and Ms.
Monique Chacon.
P.O. LOWDIN
N. Y. OHRN
J. R. SABIN
M. C. ZERNER
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY: QUANTUM CHEMISTRY SYMPOSIUM 21. I (1987)
© 1987 by John Wiley & Sons, Inc. CCC 0360-8832/87/210001-01SQ4.00