Theoretica Chimica Acta
      A Journal for Structure, Dynamics and Radiation
               Volume 87 Number 4/5 1994

Inga Fischer-Hjalmars honorary issue

B. Roos
Introduction                                            243

A. Henriksson-Enflo, H. Holmgren
Metals in biology: Electronic structure, properties and charge
transfer for copper complexes of glyoxal and dithiene   247

U. Wahlgren, P. E. M. Siegbahn
On the use of small d-spaces in SCF and CI calculations on
transition metals                                       267

P. E. M. Siegbahn
The activation of the C-H bond in acetylene by second row
transition metal atoms                                  277

L. G. M. Pettersson
The bonding between NO and the NiO(l00)surface          293

C. Ribbing, M. Odelius, J. Kowalewski, L. Pettersson
Simple non-empirical calculations of the zero-field splitting
in bis(aquo) bis(malonato) nickel(II)                   307

P. Schwerdtfeger, J. Li, P. Pyykkoe
The polarisability of Hg and the ground-state interaction
potential of Hg_2                                       313

W. Luettke, P. N. Skancke, M. Traetteberg
On the dimerization process of nitroso compounds. A theoretical
study of the reaction 2 HNO -> (HNO_2)                  321

I. Panas
Two hypothetical structures of solid FCN                335

S. Knuts, B. F. Minaev, H. Agren, O. Vahtras
The phosphorescence of benzene obtained by ab initio and semi-
empirical calculations                                  343

O. Gropen, M. Sjovoll, H. Stromsnes, E. Karlsen, O. Swang,
K. Faagri, jr
RECP calculations for reactions of H_2 with Pt, Os, Ir, and Re
- a systematic comparison                               373

L. Serrano-Andres, B. O. Roos, M. Merchan
Theoretical study of the electronic spectra of cis-1,3,5-
hexatriene and cis-1,3-butadiene                        387

M. P. Fuelscher, B. O. Roos
The excited states of pyrazine: A basis set study       403

Indexed in Current Contents
TCHAAM  87 (4/5) 243-414  January 1994
Printed on acid-free paper


                    Theoretica Chimica Acta
        A Journal for Structure, Dynamics and Radiation
                    Volume 87 Number 6 1994

B. W. Clare
Frontier orbital energies in quantitative stucture-activity
relationships: A comparison of quantum chemical methods 415
S.Takane,T.Fueno
Electronic structure and the hydrogen-shift isomerization of
hydrogen nitryl HNO_2                                   431
R E. M. Siegbahn
The bonding in second row transition metal dihydrides,
difluorides and dichlorides                             441
S. Don Travlos, J. C. A. Boeyens
A new method for approximate solution of one-dimensional
Schroedinger equations                                  453
R L. A. Popelier
An analytical expression for interatomic surfaces in the theory
of atoms in molecules                                   465
Book review                                             477
Announcement                                            478
Contents of Volume 87 / Subject index

Indexed in Current Contents
TCHAAM  87 (6) 415-478  February 1994
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