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where d 3 3)2 ( L x - -- i3x j3x j i i>j Thus the Gegenbauer
polynomials play a role in the theory of hyper spherical harmonics
which is analogous to the role played by Legendre polynomials in
the familiar theory of 3-dimensional spherical harmonics; and when
d = 3, the Gegenbauer polynomials reduce to Legendre polynomials.
The familiar sum rule, in 'lrlhich a sum of spherical harmonics is
expressed as a Legendre polynomial, also has a d-dimensional
generalization, in which a sum of hyper spherical harmonics is
expressed as a Gegenbauer polynomial (equation (3-27": The hyper
spherical harmonics which appear in this sum rule are
eigenfunctions of the generalized angular monentum 2 operator A ,
chosen in such a way as to fulfil the orthonormality relation: VIe
are all familiar with the fact that a plane wave can be expanded in
terms of spherical Bessel functions and either Legendre polynomials
or spherical harmonics in a 3-dimensional space. Similarly, one
finds that a d-dimensional plane wave can be expanded in terms of
HYPERSPHERICAL HARMONICS xii "hyperspherical Bessel functions" and
either Gegenbauer polynomials or else hyperspherical harmonics
(equations ( 4 - 27) and ( 4 - 30) ) : 00 ik*x e =
(d-4)!!A~oiA(d+2A-2)j~(kr)C~(~k'~) 00 (d-2)!!I(0) 2: iAj~(kr) 2:Y~
(["2k)Y (["2) A A=O ). l). l)J where I(O) is the total solid angle.
This expansion of a d-dimensional plane wave is useful when we wish
to calculate Fourier transforms in a d-dimensional space.
"The Theory of Atomic Spectra," surrrrnanzlllg all that was then
known about the quantum theory of free atoms; and in 1961, J.S.
Griffith published "The Theory of Transition Metal Ions," in which
he combined the ideas in Condon and Shortley's book with those of
Bethe, Schlapp, Penney and Van Vleck. All this work, however, was
done by physicists, and the results were reported in a way which
was more accessable to physicists than to chemists. In the
meantime, Carl J. Ballhausen had been studying quantum theory with
W. Moffitt at Harvard; and in 1962 (almost simultaneously with
Griffith) he published his extremely important book, "Introduction
to Ligand Field Theory." This influential book was written from the
standpoint of a chemist, and it became the standard work from which
chemists learned the quantum theory of transition metal complexes.
While it treated in detail the group theoretical aspects of crystal
field theory, Carl J. Ballhausen's book also emphasized the
limitations of the theory. As he pointed out, it is often not
sufficient to treat the central metal ion as free (apart from the
influence of the charges on the surrounding ligands): - In many
cases hybridization of metal and ligand orbitals is significant.
Thus, in general. a molecular orbital treatment is needed to
describe transition metal complexes. However, much of the group
theory developed In connection with crystal field theory can also
be used in the molecular orbital treatment.
This volume contains all of the invited lectures presented at the
NATO ARWon "New Methods in Quantum Theory" held in Halkidiki,
Greece from May 14th to May 19th, 1995. This survey of new
perspectives, techniques and results in quantum theory contains 26
chapters by leading quantum chemists and physicists from 14
countries. The book covers a wide range of topics, though the
emphasis throughout is on new approaches and their
interrelationships. Topics covered include dimensional scaling, the
hyperspherical method applied both to reactive scattering theory
and to bound state problems, chaotic behaviour, large-order
perturbation theory, complex eigenvalues and quasistationary
states, semiclassical methods, cusps in hyperaccurate wave
functions, density functional theory, relativistic quantum theory,
and quantum Monte Carlo methods. I hope very much that the various
lectures presented at this Advanced Research Workshop will be of as
great interest to the reader as they were to the participants. The
organization of the ARW would have been impossible without the
generous funding by NATO, which is gratefully acknowledged. I
sincerely thank Drs. J. -M. Cadiou, Assistant Secretary General for
Scientific and Environmental Affairs, and J. A. Rausell-Colom,
Programme Director for Priority Area on High Technology, North
Atlantic Treaty Organization, who helped me throughout the various
stages of the ARW.
n Angular Momentum Theory for Diatomic Molecules, R R method of
trees, 3 construct the wave functions of more complicated systems
for ex- ple many electron atoms or molecules. However, it was soon
realized that unless the continuum is included, a set of
hydrogenlike orbitals is not complete. To remedy this defect, Shull
and Lowdin [273] - troduced sets of radial functions which could be
expressed in terms of Laguerre polynomials multiplied by
exponential factors. The sets were constructed in such a way as to
be complete, i. e. any radial fu- tion obeying the appropriate
boundary conditions could be expanded in terms of the Shull-Lowdin
basis sets. Later Rotenberg [256, 257] gave the name "Sturmian" to
basis sets of this type in order to emp- size their connection with
Sturm-Liouville theory. There is a large and rapidly-growing
literature on Sturmian basis functions; and selections from this
literature are cited in the bibliography. In 1968, Goscinski [138]
completed a study ofthe properties ofSt- rnian basis sets,
formulating the problem in such a way as to make generalization of
the concept very easy. In the present text, we shall follow
Goscinski's easily generalizable definition of Sturmians.
n Angular Momentum Theory for Diatomic Molecules, R R method of
trees, 3 construct the wave functions of more complicated systems
for ex- ple many electron atoms or molecules. However, it was soon
realized that unless the continuum is included, a set of
hydrogenlike orbitals is not complete. To remedy this defect, Shull
and Lowdin [273] - troduced sets of radial functions which could be
expressed in terms of Laguerre polynomials multiplied by
exponential factors. The sets were constructed in such a way as to
be complete, i. e. any radial fu- tion obeying the appropriate
boundary conditions could be expanded in terms of the Shull-Lowdin
basis sets. Later Rotenberg [256, 257] gave the name "Sturmian" to
basis sets of this type in order to emp- size their connection with
Sturm-Liouville theory. There is a large and rapidly-growing
literature on Sturmian basis functions; and selections from this
literature are cited in the bibliography. In 1968, Goscinski [138]
completed a study ofthe properties ofSt- rnian basis sets,
formulating the problem in such a way as to make generalization of
the concept very easy. In the present text, we shall follow
Goscinski's easily generalizable definition of Sturmians.
Dimensional scaling offers a new approach to quantum dynamical
correlations. This is the first book dealing with dimensional
scaling methods in the quantum theory of atoms and molecules.
Appropriately, it is a multiauthor production, derived chiefly from
papers presented at a workshop held in June 1991 at the A~rsted
Institute in Copenhagen. Although focused on dimensional scaling,
the volume includes contributions on other unorthodox methods for
treating nonseparable dynamical problems and electronic
correlation. In shaping the book, the editors serve three needs: an
introductory tutorial for this still fledgling field; a guide to
the literature; and an inventory of current research results and
prospects. Part I treats basic aspects of dimensional scaling.
Addressed to readers entirely unfamiliar with the subject, it
provides both a qualitative overview, and a tour of elementary
quantum mechanics. Part II surveys the research frontier. The eight
chapters exemplify current techniques and outline results. Part III
presents other methods, including nonseparable dynamics, and
electron correlation in pseudomolecular excited states of atoms.
Although procrustean conformity was not imposed, unifying and
complementary themes are emphasized throughout the book.
Dimensional scaling offers a new approach to quantum dynamical
correlations. This is the first book dealing with dimensional
scaling methods in the quantum theory of atoms and molecules.
Appropriately, it is a multiauthor production, derived chiefly from
papers presented at a workshop held in June 1991 at the A~rsted
Institute in Copenhagen. Although focused on dimensional scaling,
the volume includes contributions on other unorthodox methods for
treating nonseparable dynamical problems and electronic
correlation. In shaping the book, the editors serve three needs: an
introductory tutorial for this still fledgling field; a guide to
the literature; and an inventory of current research results and
prospects. Part I treats basic aspects of dimensional scaling.
Addressed to readers entirely unfamiliar with the subject, it
provides both a qualitative overview, and a tour of elementary
quantum mechanics. Part II surveys the research frontier. The eight
chapters exemplify current techniques and outline results. Part III
presents other methods, including nonseparable dynamics, and
electron correlation in pseudomolecular excited states of atoms.
Although procrustean conformity was not imposed, unifying and
complementary themes are emphasized throughout the book.
where d 3 3)2 ( L x - -- i3x j3x j i i>j Thus the Gegenbauer
polynomials play a role in the theory of hyper spherical harmonics
which is analogous to the role played by Legendre polynomials in
the familiar theory of 3-dimensional spherical harmonics; and when
d = 3, the Gegenbauer polynomials reduce to Legendre polynomials.
The familiar sum rule, in 'lrlhich a sum of spherical harmonics is
expressed as a Legendre polynomial, also has a d-dimensional
generalization, in which a sum of hyper spherical harmonics is
expressed as a Gegenbauer polynomial (equation (3-27": The hyper
spherical harmonics which appear in this sum rule are
eigenfunctions of the generalized angular monentum 2 operator A ,
chosen in such a way as to fulfil the orthonormality relation: VIe
are all familiar with the fact that a plane wave can be expanded in
terms of spherical Bessel functions and either Legendre polynomials
or spherical harmonics in a 3-dimensional space. Similarly, one
finds that a d-dimensional plane wave can be expanded in terms of
HYPERSPHERICAL HARMONICS xii "hyperspherical Bessel functions" and
either Gegenbauer polynomials or else hyperspherical harmonics
(equations ( 4 - 27) and ( 4 - 30) ) : 00 ik*x e =
(d-4)!!A~oiA(d+2A-2)j~(kr)C~(~k'~) 00 (d-2)!!I(0) 2: iAj~(kr) 2:Y~
(["2k)Y (["2) A A=O ). l). l)J where I(O) is the total solid angle.
This expansion of a d-dimensional plane wave is useful when we wish
to calculate Fourier transforms in a d-dimensional space.
"The Theory of Atomic Spectra," surrrrnanzlllg all that was then
known about the quantum theory of free atoms; and in 1961, J.S.
Griffith published "The Theory of Transition Metal Ions," in which
he combined the ideas in Condon and Shortley's book with those of
Bethe, Schlapp, Penney and Van Vleck. All this work, however, was
done by physicists, and the results were reported in a way which
was more accessable to physicists than to chemists. In the
meantime, Carl J. Ballhausen had been studying quantum theory with
W. Moffitt at Harvard; and in 1962 (almost simultaneously with
Griffith) he published his extremely important book, "Introduction
to Ligand Field Theory." This influential book was written from the
standpoint of a chemist, and it became the standard work from which
chemists learned the quantum theory of transition metal complexes.
While it treated in detail the group theoretical aspects of crystal
field theory, Carl J. Ballhausen's book also emphasized the
limitations of the theory. As he pointed out, it is often not
sufficient to treat the central metal ion as free (apart from the
influence of the charges on the surrounding ligands): - In many
cases hybridization of metal and ligand orbitals is significant.
Thus, in general. a molecular orbital treatment is needed to
describe transition metal complexes. However, much of the group
theory developed In connection with crystal field theory can also
be used in the molecular orbital treatment.
This book contains a collection of essays and articles by John
Scales Avery discussing the severe problems and challenges which
the world faces during the 21st century. Human civilization and the
biosphere are threatened by catastrophic climate change. Unless
rapid steps are taken to replace fossil fuels by 100% renewable
energy, we risk passing a tipping point beyond which uncontrollable
feedback loops could produce a 6th extinction event comparable to
those observed in the geological record. Another serious threat to
human civilization and the biosphere is the danger of a
catastrophic thermonuclear war. Over a long period of time there is
an ever-increasing risk that such a war will occur by accident or
miscalculation. Thirdly, there is threat of an extremely serious
and widespread famine, produced by the climate change,
rapidly-growing populations, and the end of the fossil fuel era. We
must urgently address all three challenges.
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