INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL.

11, 937-939 (1968)

Author Index, Volume II

Basu, S.: see Sen, P., | pounds: The ground state of boron
: see Sen. P.. 687 nitride, 825)
Benesch, R.. and Malli, G.: X-ray and
electron scattering factors tor many- Daudel, R.: see Chalvet,
O., 521
electron atomic systems, 371 Davison, S. G.: see Koutecky, [= 73
Berggren, K.-F., and Johansson, Bt A Del Re, G.: see Carpentieri, M., 807
field theoretical des« ription of states with Diercksen, G.: Uber eine Naherung zur
different orbitals for different spins, 483 Lésung des **Self-consistent-field”’ Ver-
Berthier, G.: see Levy. B.., 307 fahrens fiir Systeme mit ungepaarten
Bingel, W. A.: Improved lower bounds for Elektronen. I. Die Methode, 55
the convergence radius of Rs-perturbation : see Janoschek, R., 159
theory, 101 Doggett, G.: see Coulson,(
Brandas, E.: Scaled Amo calculations on the
hydrogen molecule. II. The lsa2po Ermolaev, A. M., and Sochilin, G.
Iv'+ state, 37 2 3§ state of helium, 333
Scaled AMO calculations on the
hydrogen molecule. III. The 1Is2s%> Férsterling, H. D. and Kuhn, H. Projected
state, 391 electron density method of 7-clectron
_ : Scaled aMO calculations on_ the systems. II. Excited states, 413
hydrogen molecule. IV. General remarks, Frohlich, H.: Long-range coherence and
793 energy storage in biological systems, 641
Brown, R. E., and Shull, H.: \ configura- Fukui, K., and Yamabe, T.: A note on the
tion interaction study of the four lowest theory of interatomic long-range forces,
1S+ states of the LiH molecule, 663 359
Fullerton, D. C.: see Vaughan, J. D., 205
Calais, J.-L.: Derivation of the Clebsch
Gordan coefficients by means of pro- Gaetano, R. F.: see Ramaker, D. E.. 509
jection operators, 715 Gallup, G. A.: Factorization of the secular
Carlson, R. E.: see Ramaker, D. E., 509 determinant by constants of the motion,
Carpentieri, M., Porro, L., and Del 695

Re, G.: Numerical studies for a theor- George, C.: Note on the usual perturba-
etical analysis of semiempirical LCAO—CcI tion theory, 445
methods, 807 Gerber, R. B.: see Coulson, C. A., 607
Chalvet, O., Daudel, R., Ponce, C and Gershgorn, Z.: Proofs of the linear inde-
Rigaudy, J.: Mechanism of photooxida- pendence of properly selected projected
tion: interpretation of the substitution spin eigenfunctions, 341
effects in the photooxidation of aceni see Silberman, Z., 453
derivatives, 521 and Shavitt, I.: \n application of
Chang, C.-A.: see Vaughan, J. D., 205 perturbation theory ideas in configura-
Claverie, P.: see Rein, R., 129 tion interaction calculations, 751
Crain, H.: see Ramaker, D. E., 509 Goscinski, O.: Upper and lower bounds to
Coulson, C. A., and Gerber, R. B.: Effects polarizabilities and van der Waals forces.
of complex-valued electronic wave func- I. General theory, 761
tions on nuclear motions, 607 and Ohrn, Y.: Coupling of equiva-
and Doggett, G.: The electroni lent particles in a field of given symmetry,
Q
structure of tetrahedral III—\ com- oO )

937
938 AUTHOR INDEX

—., and Sinanoglu, O.: Upper and lower Kutzelnigg, W.: see McWeeny, R.: 187
bounds and the generalized variation- see Smith, V. D., Jr., 553
perturbation approach of many-electron —, and Smith, V. D., Jr.: Open- and
theory, 397 closed-shell states in few-particle quan-
tum mechanics. I. Definitions, 531
Hagnauer, G. L.: see Ramaker, D. E., 509
Hagstrom, S.: see Prosser, F., 89 Lesk, A. M.: Computation of derivatives
Heldmann, G.: On the formulation of for parameter optimization in least-
spin-free quantum chemistry, 785 squares fitting of linear combinations
Hermann, Molecular-orbital calcula-
R.B.: of Slater-iype orbitals by Gaussians, 801
tions on substitution
elec trophilic and Levy, B., and Berthier, G.: Generalized
relative basicities in pyrrole, indole, Brillouin theorem of multiconfigura-
furan, and benzofuran, 165 tional scr theories, 307
Léwdin, P.-O.: Studies in perturbation
I’Haya, Y. J.: see Ito, H., 5 theory. XIII. Treatment of constants of
Ito, H., and I’Haya, Y. J.: rhe electronic motion in resolvent method, partitioning
structures and spectra of proflavine, technique and perturbation theory, 867
acridine orange, and their DNA com-
piexe 5. 5 Malli, G.: see Benesch, R., 371
Manne, R.: A note on Kaufman’s overlap
Jain, D. C., and Sahni, R. C.: Transition population criterion for molecular sta
probabilities for the ionization of N,, Os, bility, 69
NO and CO molecules, 325 Marron, M. T., and Weare, J. H.: A
Janoschek, R.: Wellenmechanische Absol- variation principle for energy differ-
utrechnung an einer intramolecularen ences between states of two different
Radikalreaktion an einem methyl- und Hamiltonians, 729
hydroxylsubstituierten ungesattigen Koh- Martino, F.: Localized impurity states in
lenwassertoff, 707 the Hartree-Fock, LCAO approximation.
Diercksen, und Preuss,
G., H.: I, 217
Wellenmechanische Untersuchungen an Localized impurity states in the
der Wasserstoffbriicke zwischen zwei Hartree-Fock, LCAO approximation. II.
Berrylliumatomen, 159 The F center in KCl, 233
Johansson, B.: see Berggren, K.-F., 483 McWeeny, R., and Kutzelnigg, W.: Sym-
Jorgensen, Chr. K.: Might the difference metry properties of natural orbitals
between Schrédinger and Ruedenberg’s and geminals. I. Construction of spin-
local contributions to the _ kinetic and symmetry-adapted functions, 187
energy represent elastic deformations of Modrak, P.: Self-consistent-field method
the electron, 49 including correlation effect for atomic
Jucys, A. P., Kaminskas, V. A., and systems. Three- and four-electron atomic
Kavec kis, \ ae \pplication of the systems, 857
extended method of calculation for atoms Moffat, J. B., and Popkie, H. E.: Physical
and ions having the electronic configura- nature of the chemical bond. IT. Valence
> »
tions 1s*2s*2p", 405 atomic orbital and energy partitioning
studies of linear nitriles, 565
Kaminskas, U. A.: see Jucys, A. P., 405
Kaveckis, V. J.: see Jucys, A. P., 405 Ohrn, Y.: see Goscinski, O., 845
Kolos, W.: Recent developments in the
theory of one- and two-electron mole- Pauncz, R.: see Tamir, I., 433
cules, 471 see Silberman, Z., 453
Koutecky, J., and Davison, S. G.: Elec- Pipano, A., and Shavitt, I.: Convergence
tronic states of general mixed crystals, 73 studies in configuration interaction cal-
Kuhn, H.: see Foérsterling, H. D., 413 culations, 741
 AUTHOR INDEX 939

Pollak, M.: see Rein, R., 129 Silberman, Z., Gershgorn, Z. , and Pauncez,
Ponce, C.: see Chalvet, O., 521 R.: Application of the AMo method to
Popkie, H. E.: see Moffat, J. B., 565 non-alternant systems, 453
Porro, L.: see Carpentieri, M., 807 Sinanoéglu, O.: see Goscinski, O., 397
Preuss, H.: see Janoschek, R., 159 Smith, V. D., Jr.: see Kutzelnigg, W., 531
- : Das scr—mo—p(LcGo)-Verfahren und and Kutzelnigg, W.: Open- and
seine varianten, 651 closed-shell states in few-particle quan-
Prosser, F., and Hagstrom, S.: On the tum mechanics. II. Classification of
rapid computation of matrix elements, 89 atomic states, 553
Purcell, W. P.: see Sundaram, K., 145 Sochilin, G. B.: see Ermolaev, A. M., 333
Song, P.-S.: Electronic structures and spec-
Ramaker, D. E., Hagnauer, G. L. " Carlson, tra of halogenated purines and pyrimi-
R. E., Gaetano, R. F., Crain, H., and dines. II. 7-Electronic siructure of
Schrader, D. M.: Helium states. II. 2-chloropurine and its related derivatives,
Perturbation treatment of the ground 281
state using the coordinates 7 and r. , 509 Electronic structures and spectra of
Rein, R., Claverie, P., and Pollak, M.: halogenated purines and pyrimidines, IIT.
On the calculation of London—van der o-Electronic structure and some comments
Waals interactions in a monopole-bond on the mechanism of the xanthine oxidase
polarizability approximation with appli- reaction of 2-halopurines and related
cation to interaction between purine and analogs, 297
pyrimidine bases, 129 A theoretical consideration of the
Rigaudy, J.: see Chalvet, O., 521 spectral properties of flavin tautomers and
imino flavins, 463
Sabin, J. R.: Hydrogen bonding in simple Sundaram, K., and Purcell, W. P.: Mole-
m-electron systems. I. Pyridinium—pyri- cular-orbital calculations on some mes-
dine, 23 ionk compounds, 145
Hydrogen bonding in simple z-elec-
tron systems. II. Pyridine—Pyrrol, 31 Tamir, I., and Pauncz, R.: The spin
Sahni, R. C.: see Jain, D. C., 325 degeneracy problem in the Amo method,
number of 53
Schnupp, P.: On the total
atomic associations of an N-atomic Taylor, W. J.: /niqueness of Parseval’s

molecule, 349 formula and Born’s hypothesis on

——: The calculation of atomic associa- probability densities in quantum mech-
anics, 735
tions using Lisp, 599
ten Hoor, M. J.: rhe ground state of
Schrader, D. M.: see Ramaker, D. E., 509
atomic two-elec tron systems in the
Sen, P., and Basu, S.: I ree-elec tron model
and triplet-state lifetime of benzene, independent particle model, 109
183
Vaughan, J. D., Fullerton, D. C and
and Free-electron model of
Chang, C.-A.: Semiempirical molecular-
hyperpolarizability of the 7z-electron orbital calculations of the basicities of
system in benzene, 687
pyrazole, imidazole, and methyl-sub-
Shavitt, I.: see Pipano, A., 741
stituted pyrazoles and imidazoles: induc-
see Gershgorn, Z., 751
tive method of electron release, 205
Shin, H. K.: Inelastic molecular collisions
with an orientation-averaged interaction Weare, J. H.: see Marron, M. T., 729
energy, 265
Shull, H.: see Brown, R. E., 663 Yamabe, T.: see Fukui, K., 359
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 11, 941-944 (1968)

Subject Index, Volume II

Ab initio calculations, 89 Clebsch—Gordan coefficients, 715
Algebra element, 786, 787, 788, 789 Closed-shell states, 532, 553, 554, 942, 545,
Algebra on the symmetric group Sy, 247 709
AMO approximation, 39] cnbo, 165

Anthracene, 522 Colactors, 90

Angular overlap model, 54
Antibonding orbitals, 38, 396
Antiferromagnetic state, 483, 503
Antisymmetric space-spin functions,
784, 786, 789
Antisymmetrizer, 784
Approximation, Mo—LCAo,
Complex-valued electronic states, 630
Complex wave functions, 46, 607, 635
Component analysis, 893, 899
Compound matrix, 91
Computation of derivatives, 800
Configuration interaction, 97, 187, 663, 665,
791 805

Atomic associations, 349, 599 Configurations 1s? 2s? 2p-V, 405

Atomic states, 553 Configuration interaction calculations, 739,
Atomic two-electron systems, 109 749
Constant of motion, normal, 695, 865, 890,
Basicities, 165 899, 902. 915
Basis of spin-free quantum chemistry, 289 Contact inhibition, 648
Be,H*, 159 Convolution product, 896
Be,H~, 159 Coordinate primitive function, 784
Benzyl-Radikal, 707 Correlation, left-right, 391
Best density 1pm, 536
Best overlap 1pm, 536 Degeneracy, order of, 886
BH, 739, 755 Delocalized bond,
Binary product, 867 Density matrices, 187,
Biorthogonalization, 94 Determinant theory, 91
Bonding-antibonding transitions, 396 Dielectric properties, 642
Born—Karman, 75 Dimethylanthracene, 524
Born—Oppenheimer Hamiltonian, 607 Diphenylanthracene, 522, 523, 524
Bose condensation, 642 Dipolar layer, 643
Bounds, lower, 910 Dissipative structures, 643
Bounds, upper and lower, 865, 876
Bounds to polarizabilities and van det Effective Hamiltonian, for nuclear motions,
Waals Forces, 759 607
Bracketing function, 865, 876, 886, 889 Effective symmetry group, 538
Brillouin theorem, 307 Eigenfunctions of S* and Sz, 784
Eigenfunctions, persistent, 889
Canonical tableaux, 790 Eigenoperator, 887
Canonical transformation, 492 Eigenspaces, persistent, 889
Carcinogenic molecules, 648 Eigenvalue, lost, 873, 881, 889
Cayley—Hamilton equation, 891 persistent, 881, 888, 889
Cell membrane, 643 Eigenvalue problem, 865, 873, 875, 879
Cell surface, 643 899
Chemical bond, 565 Elastic energy, 647
Chemical reactivity, 166 Electron count, 665
Chemisorption states, 7 73 Elektronenaffinitat, 161
941
942 SUBJECT INDEX

Electron gas, $3] Intramolekularen Umlagerung, 707

Endoperoxides, 522 Invariant mean, 895
Energiebarriere, 711 Invariant subalgebra, 784
Energy partitioning, 565 Invariant subalgebra A*, 787
Energy storage, 641 Ionencharakter, 659
Energy surfaces of molecules, 349, 599 Ionisierungsenergie, 161, 662
Excited oxygen, 523 Irreducible representation of the permuta-
Excitonic state, 486 tion group, 783
Expectation, 865, 869, 877 Itinerant ferrimagnetic, 499
Extended Hiickel theory, 165

Kinetic energy, 50, 53

F 217, 234
centre,
Kinetic pseudo-potential, 50
Ferrimagnetic, 483
Kraftkonstanten, 160
Five-membered rings, 805
Flavin tautomers, 463
LiH molecule, 663
Frequency-dependent polarizabilities, 766
Linear mixed crystals, 73
Function over a group, 895, 897
Linearly independent, 871
Lippmann—Schwinger functional, 609
Gap equation, 492
LISP, 599
Gaussfunktionen, 160, 652, 653, 708
l.ocalized impurity states, 253
Gaussians, 799
Localized mo’s, 77
Gesattigten Kohlenwasserstoffen, 659
London coefficient, 773
Green’s functions, 487
Long-range coherence, 641
Ground-state averages, 762
Long-range interaction, 45, 759
Group Algebra, 895

Hartree—Fock-Gleichungen, 655 Magnetic hyperfine structure, 217

HBr. 500 Manifolds, linear, 871
HCl, 50¢ Many-electron theory, 371, 397
Heat of reaction, 159 Matrix elements of the Hamiltonian, 789
Heitler-London, 44 Measurement, physical, 869
Helium, 509 Mesoionic compounds, 145
HF. 300 Meso substituents, 524
HI, 500 Metal salts, 417
Hilbert space, 46 Metastable state, 643
Hybridisierung, 657 Method, amo, 791
Hiickel method, 74, 488, 526 MO-LCAO approximation, 38, 160
Hydrogen bonds, 23, 31, 160, 643 Molecular orbital, 73, 145, 165, 391, 484
Hydrogen molecular ion, 472 Multicenter integrals, 220
Hydrogen molecule, 38, 391, 473 Multicenter Slater basis, 220
Hyperkonjugation, 711 Multiconfigurational scr, 307
Muonic molecules, 472
Idempotent, 867 Mutually exclusive, 867, 870
Imino flavins, 463

selection of important configurations, 744 Naphthalin, 661

[Impurity states in crystals, 218, 234 Natural spin geminals, 187
Inclusion of overlap, 805 Natural spin orbitals, 187, 533, 554
Indepe nde nt partic le model, “" 32 Néel temperature, 502
Infra red properties, 649 Neumark—Kimball-Modells, 658
OF
|
Inhomogeneous equation,
0
609,
& o70
6/09, ¢875 Newton—Raphson procedure, 877, 884
Integral Hellmann—Feynman theorem, 729 NiS, 502
Interatomic long-range forces, 359 Nitriles, 565
 SUBJECT INDEX 943

Non-Born—Oppenheimer resonances, 637 Primitive function, 784

Noncrossing rule, 44 Projected scr scheme, 40
Nonorthogonal basis functions, 89 Projections, inner, 909
Normalization, intermediate, 873, 875, 883 Projected spin functions, 341
Normalschwingungen, 160 Projector operator method, 285
Nuclear motions, 607 Projection, outer, 879
Protein synthesis, 648

One-electron states, 74 Pyridine—pyrrol, 31

Open-shell states, 55, 532, 553, 556 Pyridinium—pyridine, 23
Operator, adjoint, 868
Operator inequalities, 869, 910 Racah algebra, 516
Operator, ket—bra, 868 Radial correlation, 38
Operators, linear, 867, 869 Reactivities, 165
Operator, positive definite, 869 Reaktionsgeschwindigkeit, 711
Operators, projection, 715, 865, 867, 870, Reference function, 865, 873, 879
879, 886, 890, 898 Reaktionskoordinate, 711
Operator, self-adjoint, 869 Representation of the Hamiltonian, 784
Operators, shift, 898 Resolution of the identity, 867, 870, 887
different orbitals for different spins, 483, Resolvent, 874, 875
+93 Resolvent, reduced, 882
same orbitals for different spins, 499 Resolvent method, 73
Orthogonal complement, 871, 879 Resolvent technique, 873, 899
Orthogonalization procedure Schmidts, 872 Resonance levels. 626
Overhauser’s spin density waves, 486 Rubrene, 522

Paralocalization energy, 526 Scaled AMo method, 38

Partition, 787 Scattering factors, 371
Partitioning technique, 73, 754, 865, 879, scr-mo-—Lc(LcGo)-Methode, 160, 708
899. 902 sCF—MO—P(LCGO)-Verfahren, 651
Path diagram method, 786 Schur’s lemma, 897
Permutation states, 783 Schwingungsfrequenzen, 709
Permutations, 787 Schwingungsrichtungen, 709
Permutations of the space coordinates, 783 Second-order energy, 762
Peroxides, 522 Secular determinant, 695
Perturbation theory, 749, 904, 915, 965 Self-consistent-field Verfahren, 55
Phase correlations, 643 Semiempirical LcAo-c1 Methods, 805
Phase-transition, 484, 501 Semimetallic state, 501
Phenoxy-radikal, 707 Separated atom, 44
Photooxidation, 521, 524, 525 Separated atom limit, 391
Photosensitized auto-oxidation, 521, 522 Shell structure model, 532
Phthalocyanine, 417 Shockley states, 75
7-electron systems, 413, 711 *Singlet’’ oxygen, 522
a-systems, 805 Slater bond functions, 790
Planar density, 665 Slater-type orbitals, 371, 799
Polarizabilities, 759 Space, irreducible, 896
Polarization, 647 Spaces, linear, 865
Polarizabilities at zero frequency, 765 Space reducible, 896
Pople-Brown—Heffernan method, 145 Space-spin functions, 790
Porphin, 417 Spectral properties, 463
Porphyrin systems, 417 Spectral resolutions, 886
Potentialansatz, 161 Spin density wave state, 487
944 SUBJECT INDEX

Spin-free formulation of quantum mechan- T matrix, 607

>
33 ‘Tocopherols, 707
: c
ics, / ‘

Spin-free functions, 784, 790 Transannular epidioxides, 521

Spin-free observable quantities, 790 Transition, 869, 877
Spin-free operator, 790 Trial wave function, 865, 874, 883, 886
Spin free quantum chemistry, 784 Triplet—triplet annihilation, 523
Spin-polarized orbital, 74 Tunneleffekt, 711
Spin states, 783 Two-dimensional Schrédinger equation,
Stabilitat, 16] +16
Standard tableaux, 286, 287 ‘Two heilum atom interaction, 366
Structure operators, 784, 789, 790 Two hydrogen atom interaction, 360
Subspace, stable proper, 896
Substituted anthracene derivatives, 523 ngerade orbitals, 395
Sum rules, 772 Inlinked cluster approach, 739
Superposition of configurations, 392 Jnrestricted Hartree—Fock-Verfahren,
Surface states, 73 Jpper and lower bounds, 397
Symmetry, 865, 890, 894
Symmetry-adapted best density 1pm, 536 . . : —_
Symmetry-adapted functions, 188 ‘alence aver orbital, wy 1.
Symmetry-adapted natural spin orbitals, alence-type SRSCTACTIONS, 395 ce
5 ib, 554
ariation-perturbation approach, 397
Symmetry factoring,
695 Variation principle, 46, 729, 878, 884
Vibrational levels, shift of, 635
Symmetry properties, 187
Vibrational-rotational energy levels, 664
Vitamin E, 707
lableau, 785, 790
l'automeric, 707 ;
letrabenzporphin, 417 Wave
_ operator,
pore 906
lhree-body forces, 777
Weinstein function, 881
Chree-body nonadditive forces, 759
light-binding, 74 Young’s formula, 788
PivOg, 502 Young operator, 787