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Ellinger Y., Defranceschi M. (eds.) Strategies and applications in quantum chemistry (Kluwer, 200

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456	T. A. CLAXTON

14.A.T. Amos and G.G. Hall, Proc. Roy. Soc., A263, 483 (1961).

15.G.W. Wheland The theory of resonance 1944, Wiley, New York.

16.M.J.S. Dewar and H.C. Longuet-Higgins, Proc. Roy. Soc., A214, 482 (1952).

17.M.J.S. Dewar and H.N. Schmeising, Tetrahedron 5, 166 (1959).

18.E. Roduner, Lecture Notes in Chemistry No. 49, Springer-Verlag, Berlin, 1988.

List of Authors

Amovilli C.	165	Kutzelnigg W.	79
André J.M.	189	Lazzeretti P.	279
Arrighini G.P.	203	Levy B.	19
Bacchus-Montabonnel M.C.	333	Lissillour R.	313
Baraldi I.	379	Malagoli M.	279
Barbier C.	427	Malrieu J.P.	103
Barone V.	251	McWeeny R.	165
Besalù E.	229	Minichino C.	251
Boucekkine A.	313	Moccia R.	367
Boucekkine G.	297	Momicchioli F.	379
Calais J.L.	127	Morgantini P.Y.	219
Carbo R.	229	Moseley D.H.	189
Carnevali A.	379	Nait Achour M.	313
Cassam-Chenaï P.	77	Parisel O.	39
Chavy C.	19	Pauzat F.	401
Cimiraglia R.	349	Persico M.	349
Claxton T.A.	441	Piela L.	189
Daudey J.P.	103	Ponterini G.	379
De Brouckere G.	319	Rahmouni A.	427
De Windt L.	139	Ridard J.	19
Defranceschi M.	139	Ruiz M.B.	175
Del Re G.	119	Salvetti O.	159
Ellinger Y.	39	Smeyers Y.G.	175
Fernandez-Serra P.	175	Spiegelmann F.	349
Fischer P.	139	Spizzo P.	367
Flament J.P.	261	Subra R.	251
Fripiat J.G.	139	Tadjeddine M.	261
Grand A.	251	Talbi D.	401
Guidotti C.	203	Tao Y.	421
Gulbinat P.	219	Tomasi J.	1
Hammoutene D.	297	Valdemoro C.	55
Hardy G.	189	Weber J.	219
J. Delhalle,	139	Zanasi R.	279
Jaber P.	219

457

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Subject Index

Active space		CO
construction	45	binding energy of core electrons		169
A1H		electric polarizabilities		269
magnetic susceptibilities	316	electrostatic potential		221
Aprotic solvent	421	Collision dynamics		341
		Core-hole states		165
Be		Core-valence separation		159
electric polarizabilities	276	Cumulenes		301
BeH-		Cyanine dyes		385
magnetic susceptibilities	317	Diabatic/non-adiabatic representions
Benzene	292	Diabatic/non-adiabatic representions
BH		excited states dissociation		349
states	349	Density matrix
magnetic susceptibilities	317	contraction mapping		58
		reduced		55
C		Double-electron capture		346
orbital optimisation	25, 26	Electric field
		Electric field
magnetic susceptibilities	317	electronic charge densities		205
magnetic susceptibilities	317	HF instability		189
		HF instability		189
lowest singulet and triplet states	182	Electric polarizabilities	261, 279, 297
lowest singulet and triplet states	182	continuum contribution		276
		continuum contribution		276
EPR spectrum	254	excited states contribution		265
EPR spectrum	254	vibronic correction		268
		vibronic correction		268
EPR spectrum	254	Electronegativity		119
EPR spectrum	254	Electrostatic potential
		Electrostatic potential
binding energy of core electrons	169	density functional		219
binding energy of core electrons	169	EPR spectroscopy		251
lowest singulet and triplet states	185	vibrational effects		251
lowest singulet and triplet states	185	Equations
hydrogen-shift	421	contracted Schrödinger		66
hydrogen-shift	421	momentum space		139
binding energy of core electrons	169	Nakatsuji and Cohen-Frishberg		66
binding energy of core electrons	169	spin-adapted reduced hamiltonian		59
		External algebra		77
infra-red spectrum	402	Fluoromethanes
spectroscopic constants	402	Fluoromethanes
UV spectrum	410	binding energy of core electrons		170
UV spectrum	410	Gaussian basis		79
muonium adducts	441	H		25
		orbital optimisation		25
muonium adducts	441	HCOOH
muonium adducts	441	lowest singulet and triplet states		186
Charge density oscillations	209	lowest singulet and triplet states		186
Charge density oscillations	209
Charge transfer processes		electric polarizabilities		274
	313	electric polarizabilities		274
	313	HF instability in an electric field		189
Chemical potential	119	HF instability in an electric field		189
Chemical potential	119
Clusters	159, 427	orbital optimisation		30
		orbital optimisation		30

459

460	SUBJECT INDEX

binding energy of core electrons	169
lowest singulet and triplet states	183
UV spectrum	46
binding energy of core electrons	169
He
electric polarizabilities	274

binding energy of core electrons

169

electrostatic potential	221
proton affinity	221
NO
binding energy of core electrons	169
Ne
electric polarizabilities	276

Infinite solid	427	Nested summation symbols	229
Infra-red spectroscopy	404	CI wavefunction	238
Inner-shell ionization	165	density function	239
Intramolecular hydrogen-shift	421	GNDL program	231
Interstellar molecules	401	perturbation theory	241
Koopmans theorem	165	in a square matrix	234
Koopmans theorem	165	Non-adiabatic couplings	341, 349
Magnetic susceptibilities	313	Numerical grid
Magnetic susceptibilities	313	discretization error	89
Methods		equidistant	91
CASPT2	51	logarithmically equidistant	96
CHF	279	in momentum space	139
CIPSI	40
coupled MCSCF-perturbation	39
CS-INDO	380	binding energy of core electrons	169
DFT	219	Optimisation
GVB	46	asymptotic region	33
Half-Projected Hartree-Fock	175	canonical orbitals	28
Hartree-Fock (momentum space)	139	natural orbitals	27
infinite slab	430	orbitals	19
K-matrix (photoionization)	367	partial waves	28
MCSCF	19	Orbitals
Møller-Plesset perturbation	39	asymptotic conditions	30
numerical method (momentum space)	139	atomic	24
perturbation	39	expansions	79
SCF	19	floating spherical gaussian	189
semi-empirical SCF	119	optimisation	19
variation	39	polarization	270
variation-iteration (momentum space)	147	Rydberg	46
Mg
photoionization	367	Photochemistry	379
		Photoionization	367
magnetic susceptibilities	316	PN
Momentum space	127	states	319
Bloch orbitals	131	Polyynes	303
density matrix	131	Quasi-crystals	127
numerical integration	139	Quasi-crystals	127
SCF equations	139	Sc
		Sc
clusters	427	orbital optimisation	26
electronic properties	427	Si
Muonium adducts	441	orbital optimisation	25, 26
		magnetic susceptibilities	316
binding energy of core electrons	169	Single-electron capture	346

Spectroscopic constants

319, 402

SUBJECT INDEX

461

Symmetry breaking	103	Trans-polyenes	298
in atoms	104	Trans-polyeyenes	301
in chemical bonds	105
of core-hole states	168	Ultra-violet spectroscopy	410
and density functional	111	spectrum	46
and MCSCF wavefunctions	112	Unitary group	77
of nuclear conformations	113
in weak resonance	109	Valley theorem	21

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TOPICS IN

MOLECULAR ORGANIZATION AND ENGINEERING

Honorary Chief Editor: W. N. Lipscomb, Harvard, U.S.A.

Executive Editor: Jean Maruani, Paris, France

1. J. Maruani (ed.): Molecules in Physics, Chemistry, and Biology.

Vol. 1: General Introduction to Molecular Sciences. 1988

ISBN 90-277-2596-9

2.J. Maruani (ed.): Molecules in Physics, Chemistry, and Biology.

Vol. 2: Physical Aspects of Molecular Systems. 1988

ISBN 90-277-2597-1

3.J. Maruani (ed.): Molecules in Physics, Chemistry, and Biology.

Vol. 3: Electronic Structure and Chemical Reactivity. 1989

ISBN 90-277-2598-5

4.J. Maruani (ed.): Molecules in Physics, Chemistry, and Biology.

Vol. 4: Molecular Phenomena in Biological Sciences. 1989

ISBN 90-277-2599-3

5.	E. Schoffeniels and D. Margineanu: Molecular Basis and Thermodynamics of
		Bioelectrogenesis. 1990	ISBN 0-7923-0975-8
6.	A. Lund and M. Shiotani (eds.): Radical Ionic		Systems.	Properties in
		Condensed Phases. 1991	ISBN 0-7923-0988-X
7.		P.I. Lazarev (ed.): Molecular Electronics. Materials and Methods. 1991
			ISBN 0-7923-1196-5
8.		E. Rizzarelli and T. Theophanides (eds.): Chemistry and Properties of
		Biomolecular Systems. 1991	ISBN 0-7923-1393-3
9.		L.A. Montero and Y.G. Smeyers (eds.): Trends	in Applied Theoretical
		Chemistry. 1992	ISBN 0-7923-1745-9
10.	M.T. Pope and A. Müller (eds.): Polyoxometalates: From Platonic Solids to
		Anti-Retroviral Activity. 1994	ISBN 0-7923-2421-8
1 1 .		N. Russo, J. Anastassopoulou and G. Barone	(eds.):	Properties and
		Chemistry of Biomolecular Systems. 1994	ISBN 0-7923-2666-0
12.		Y.G. Smeyers (ed.): Structure and Dynamics of Non-Rigid Molecular
		Systems. 1994	ISBN 0-7923-2774-8

13. A. Lund and C.J. Rhodes (eds.): Radicals on Surfaces. 1995

ISBN 0-7923-3108-7

14.Y. Ellinger and M. Defranceschi (eds.): Strategies and Applications in

Quantum Chemistry. From Molecular Astrophysics to Molecular

Engineering. 1996

ISBN 0-7923-3837-5

KLUWER ACADEMIC PUBLISHERS - DORDRECHT / BOSTON / LONDON

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