Bibliographic Information with Hyperlinks

1

F. Schwabl. Quantenmechanik. Springer-Verlag, Berlin, 1988.

2

T. R. J. Dinesen and B. C. Sanctuary. Relaxation of anisotropically oriented I=3/2 nuclei in the multipole basis. Evolution of the second rank tensor in the double quantum filtered NMR experiment. J. Chem. Phys., 101(9):7372-7380, 1994.

3

W. Kutzelnigg. Einführung in die Theoretische Chemie., volume 2: Die Chemische Bindung. VCH Verlagsgesellschaft, Weinheim, 2 edition, 1994.

4

A. M. Köster, C. Kölle, and K. Jug. Approximation of molecular electrostatic potentials. J. Chem. Phys., 99:1224-1229, 1993.

5

A. Buckingham. Basic theory of intermolecular forces: Applications to small molecules. In B. Pullman, editor, Intermolecular Interactions: From Diatomics to Biopolymers, pages 1-67. Wiley, 1978.

6

J. W. Storer, D. J. Giesen, C. J. Cramer, and D. G. Truhlar. Class IV charge models: A new semiempirical approach in quantum chemistry. J. Comput.-Aid. Mol. Des., 9:87-110, 1995.
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D. E. Williams. Net Atomic Charge and Multipole Models for the Ab Initio Molecular Electric Potential. In Boyd and Lipkowitz [136], pages 219-271.

8

C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman. A well-behaved electrostatic potential based method using charge-restraints for deriving charges: The RESP model. J. Phys. Chem., 97:10269-10280, 1993.

9

J. P. Bowen and N. L. Allinger. Molecular Mechanics: The Art and Science of Parameterization. In Boyd and Lipkowitz [136], pages 81-97.

10

W. D. Cornell, P. Cieplak, C. I. Bayly, and P. A. Kollman. Application of RESP charges to calculation conformational energies, hydrogen bond energies, and free energies of solvation. J. Am. Chem. Soc., 115:9620-9631, 1993.

11

U. Dinur and A. T. Hagler. New Approaches to Empirical Force Fields. In Boyd and Lipkowitz [136], pages 99-164.

12

J. Maple, M.-J. Hwang, T. Stockfisch, U. Dinur, M. Waldman, C. Ewig, and A. Hagler. Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules. J. Comp. Chem., 15(2):162-182, 1994.

13

C. A. Reynolds, J. W. Essex, and W. G. Richards. Atomic charges for variable molecular conformations. J. Amer. Chem. Soc., 114(23):9075-9079, 1992.

14

D. Woon. Accurate modeling of intermolecular forces: a systematic Mø ller-Plesset study of the argon dimer using correlation consistent basis sets. Chem. Phys. Lett., 204(1,2):29-35, 1993.

15

S. M. Bachrach. Population Analysis and Electron Densities from Quantum Mechanics. In D. B. Boyd and K. B. Lipkowitz, editors, Reviews in Computational Chemistry, volume 5, pages 171-227. VCH Publishers, New York, 1994.

16

I. Mayer. Charge, bond order and valence in the ab initio SCF theory. Chem. Phys. Lett., 97:270-274, 1983.

17

I. Mayer. Comment: Comment on the quantum theory of valence and bonding: Choosing between alternative definitions. Chem. Phys. Lett., 110:440-444, 1984.

18

I. Mayer. The LCAO representation of the first order density matrix in non-orthogonal basis sets: A note. J. Mol. Struct. (Theochem), 255:1-7, 1992.

19

F. Momany and R. Rone. Validation of the general purpose QUANTA 3.2/CHARMm force field. J. Comp. Chem., 13(7):888-900, 1992.

20

F. Momany, R. Rone, H. Kunz, R. F. Frey, S. Q. Newton, and L. Schafer. Geometry optimization, energetics, and solvation studies on four and five membered cyclic and disulfide bridged peptides, using the programs QUANTA3.3/CHARMm22. J. Mol. Struct. (Theochem), 286:1-18, 1993.

21

H. Carlson, T. Nguyen, M. Orozco, and W. Jorgensen. Accuracy of free energies of hydration for organic molecules from 6-31g(d)- derived partial charges. J. Comput. Chem., 14:1240-1249, 1993.

22

M. E. Davis. The inducible multipole solvation model: A new model for solvation effects on solute electrostatics. J. Chem. Phys., 100:5149-5159, 1994.

23

M. E. Davis. Erratum: The inducible multipole solvation model: A new model for solvation effects on solute electrostatics. J. Chem. Phys., 101:3414(E), 1994.

24

E. Duffy, D. Severance, and W. Jorgensen. Urea: Potential functions, logP, and free energy of hydration. Isr. J. Chem., 33:323-330, 1993.

25

W. L. Jorgensen and J. Gao. Cis-trans energy difference for the peptide bond in the gas phase and in aqueous solution. J. Am. Chem. Soc., 110:4212-4216, 1988.

26

W. L. Jorgensen, J. Madura, and C. Swenson. Optimized intermolecular potential functions for liquid hydrocarbons. J. Am. Chem. Soc., 106:6638-6646, 1984.

27

W. L. Jorgensen and D. Severance. Aromatic-aromatic interactions: Free energy profiles for the benzene dimer in water, chloroform, and liquid benzene. J. Am. Chem. Soc., 112:4768-4774, 1990.

28

W. L. Jorgensen and J. Tirado-Rives. The OPLS potential functions for proteins. Energy minimizations for crystals of cyclic peptides and Crambin. J. Am. Chem. Soc., 110:1657-1666, 1988.

29

W. A. Sokalski and A. Sawaryn. Correlated molecular and cumulative atomic multipole moments. J. Chem. Phys., 87:526-534, 1987.

30

A. J. Stone and M. Alderton. Distributed multipole analysis. Methods and applications. Mol. Phys., 56:1047-1064, 1985.

31

J. Carrier, L. Greengard, and V. Rokhlin. A fast adaptive multipole algorithm for particle simulations. SIAM J. Sci. Statist. Comput., 9:669-686, 1988.

32

L. Greengard. The Rapid Evaluation of Potential Fields in Particle Systems. MIT Press, Cambridge, Mass., 1988.

33

L. Greengard and V. Rokhlin. A fast algorithm for particle simulations. J. Comput. Phys., 73:325-348, 1987.

34

L. Greengard and V. Rokhlin. Rapid evaluation of potential fields in three dimensions. In C. Anderson and C. Greengard, editors, Vortex Methods, volume 1360 of Lecture Notes in Mathematics, pages 121-141. Springer-Verlag, Berlin, 1988.

35

V. Rokhlin. Rapid solution of integral equations of classical potential theory. J. Comput. Phys., 60:187-207, 1985.

36

H. G. Petersen, D. Soelvason, J. W. Perram, and E. R. Smith. The very fast multipole method. J. Chem. Phys., 101(10):8870-8876, 1994.

37

J. M. Perez-Jorda and W. Yang. A concise redefinition of the solid spherical harmonics and its use in fast multipole methods. J. Chem. Phys., in press.

38

H. Y. Wang and R. LeSar. An efficient fast multipole algorithm based on an expansion in the solid harmonics. J. Chem. Phys., 104(11):4173-4179, 1996.

39

C. A. White and M. Head-Gordon. Derivation and efficient implementation of the fast multipole method. J. Chem. Phys., 101(8):6593-6605, 1994.

40

J. A. Board, Jr., J. W. Causey, J. F. Leathrum, Jr., A. Windemuth, and K. Schulten. Accelerated molecular dynamics simulation with the parallel fast multipole algorithm. Chem. Phys. Lett., 198:89-94, 1992.

41

A. Windemuth. Advanced algorithms for molecular dynamics simulation: The program PMD. In T. G. Mattson, editor, Parallel Computing in Computational Chemistry. ACS Books, 1995.

42

A. Windemuth and K. Schulten. Molecular dynamics on the Connection Machine. Molec. Simul., 5:353-361, 1991.

43

R. Zhou and B. J. Berne. A new molecular dynamics method combining the reference system propagator algorithm with a fast multipole method for simulating proteins and other complex systems. J. Chem. Phys., 103(21):9444-9459, 1995.

44

J. Delhalle, L. Piela, J.-L. Brédas, and J.-M. André. Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers. Phys. Rev. B, 22:6254 - 6267, 1980.

45

R. A. Bonham, J. L. Peacher, , and H. L. Cox, Jr. On the calculation of multicenter two-electron repulsion integrals involving Slater functions. J. Chem. Phys., 40:3083-3086, 1964.

46

E. Filter and E. O. Steinborn. Extremely compact formulas for molecular one-electron integrals and Coulomb integrals over Slater-type atomic orbitals. Phys. Rev. A, 18:1 - 11, 1978.

47

M. Geller. Two-center integrals over solid spherical harmonics. J. Chem. Phys, 39:84-89, 1963.

48

J. Grotendorst and E. O. Steinborn. The Fourier transform of a two-center product of exponential-type functions and its efficient evaluation. J. Comput. Phys., 61:195 - 217, 1985.

49

J. Grotendorst and E. O. Steinborn. Numerical evaluation of molecular one- and two-center multicenter integrals with exponential-type orbitals via the Fourier-transform method. Phys. Rev. A, 38:3857-3876, 1988.

50

J. Grotendorst, E. J. Weniger, and E. O. Steinborn. Efficient evaluation of infinite-series representations for overlap, two-center nuclear attraction and Coulomb integrals using nonlinear convergence accelerators. Phys. Rev. A, 33:3706 - 3726, 1986.

51

H. H. H. Homeier. Integraltransformationsmethoden und Quadraturverfahren für Molekülintegrale mit B-Funktionen, volume 121 of Theorie und Forschung. S. Roderer Verlag, Regensburg, 1990. Also: Doctoral dissertation, Universität Regensburg.
URL: http://www.chemie.uni-regensburg.de/pub/preprint/preprint.html#Homeier90phd.

52

H. H. H. Homeier and E. O. Steinborn. Improved quadrature methods for three-center nuclear attraction integrals with exponential-type basis functions. Int. J. Quantum Chem., 39:625-645, 1991.

53

H. H. H. Homeier and E. O. Steinborn. Improved quadrature methods for the Fourier transform of a two-center product of exponential-type basis functions. Int. J. Quantum Chem., 41:399-411, 1992.

54

H. H. H. Homeier and E. O. Steinborn. On the evaluation of overlap integrals with exponential-type basis functions. Int. J. Quantum Chem., 42:761-778, 1992.

55

H. H. H. Homeier and E. O. Steinborn. Programs for the evaluation of nuclear attraction integrals with B functions. Comput. Phys. Commun., 77:135-151, 1993.

56

H. H. H. Homeier and E. O. Steinborn. Some properties of the coupling coefficients of real spherical harmonics and their relation to Gaunt coefficients. J. Mol. Struct. (THEOCHEM), 368:31-37, 1996. Proceedings of the 2nd Electronic Computational Chemistry Conference.
http://www.chemie.uni-regensburg.de/ECCC/2/paper.17/index.html.

57

H. H. H. Homeier, E. J. Weniger, and E. O. Steinborn. Programs for the evaluation of overlap integrals with B functions. Comput. Phys. Commun., 72:269-287, 1992.

58

R. López and G. Ramırez. Calculation of two-center exchange integrals with STOs using Möbius transformations. Int. J. Quantum Chem., 49:11-19, 1994.

59

K. O-Ohata and K. Ruedenberg. Two-center Coulomb integrals between atomic orbitals. J. Math. Phys., 7:547-559, 1966.

60

F. P. Prosser and C. H. Blanchard. On the evaluation of two-center integrals. J. Chem. Phys., 36:1112, 1962.

61

M. A. Rashid. Simple expressions for radial functions appearing in the expansions of and . J. Math. Phys., 27:549-551, 1986.

62

E. O. Steinborn. On the evaluation of exponential (Slater) type integrals. In G. H. F. Diercksen and S. Wilson, editors, Methods in computational molecular physics, pages 37-69. Reidel, Dordrecht, 1983.

63

E. O. Steinborn and H. H. H. Homeier. Möbius-type quadrature of electron repulsion integrals with B functions. Int. J. Quantum Chem. Symp., 24:349-363, 1990.

64

E. O. Steinborn, H. H. H. Homeier, and E. J. Weniger. Recent progress on representations for Coulomb integrals of exponential-type orbitals. J. Mol. Struct. (THEOCHEM), 260:207-221, 1992.

65

E. O. Steinborn and E. J. Weniger. Sequence transformations for the efficient evaluation of infinite series representations of some molecular integrals with exponentially decaying basis functions. J. Mol. Struct. (Theochem), 210:71-78, 1990.

66

E. O. Steinborn and E. J. Weniger. Nuclear attraction and electron interaction integrals of exponentially decaying functions and the Poisson equation. Theor. Chim. Acta, 83:105-121, 1992.

67

H. P. Trivedi and E. O. Steinborn. Fourier transform of a two-center product of exponential-type orbitals. Application to one- and two-electron multicenter integrals. Phys. Rev. A, 27:670-679, 1983.

68

C. A. Weatherford and H. W. Jones, editors. ETO multicenter molecular integrals. Reidel, Dordrecht, 1982.

69

E. J. Weniger, J. Grotendorst, and E. O. Steinborn. Unified analytical treatment of overlap, two-center nuclear attraction, and Coulomb integrals of B functions via the Fourier transform method. Phys. Rev. A, 33:3688-3705, 1986.

70

E. J. Weniger and E. O. Steinborn. Programs for the coupling of spherical harmonics. Comput. Phys. Commun., 25:149-157, 1982.

71

E. J. Weniger and E. O. Steinborn. The Fourier transforms of some exponential-type functions and their relevance to multicenter problems. J. Chem. Phys., 78:6121-6132, 1983.

72

E. J. Weniger and E. O. Steinborn. Numerical properties of the convolution theorems of B functions. Phys. Rev. A, 28:2026-2041, 1983.

73

E. J. Weniger and E. O. Steinborn. New representations for the spherical tensor gradient and the spherical delta function. J. Math. Phys., 24:2553-2563, 1983.

74

E. J. Weniger and E. O. Steinborn. Overlap integrals of B functions. A numerical study of infinite series representations and integral representations. Theor. Chim. Acta, 73:323-336, 1988.

75

M. P. Barnett. The evaluation of molecular integrals by the zeta-function expansion. In B. Alder, S. Fernbach, and M. Rotenberg, editors, Methods in computational physics 2: Quantum mechanics, pages 95-153. Academic Press, New York, 1963.

76

M. P. Barnett and C. A. Coulson. The evaluation of integrals occurring in the theory of molecular structure. Part I & II. Phil. Trans. Roy. Soc. London A, 243:221-249, 1951.

77

D. M. Bishop. Single-center molecular wave functions. Adv. Quantum Chem., 3:25-59, 1967.

78

A. Bouferguene and M. Fares. Some convergence aspects of the one-center expansion method. Int. J. Quantum Chem., 51:345-356, 1994.

79

A. Bouferguene and D. Rinaldi. A new single-center method to compute molecular integrals of quantum chemistry in Slater-type orbital basis of functions. Int. J. Quantum Chem., 50:21-42, 1994.

80

J. Fernández Rico. Long-range multicenter integrals with Slater functions: Gauss transform-based methods. J. Comput. Chem., 14:1203-1211, 1993.

81

J. Fernández Rico, R. López, M. Paniagua, and J. I. Fernández-Alonso. Atomic partitioning of two-center potentials for Slater basis. Int. J. Quantum Chem., 29:1155-1164, 1986.

82

J. Fernández Rico, R. López, M. Paniagua, and G. Ramırez. Calculation of two-center one-electron molecular integrals with STOs. Comput. Phys. Commun., 64:329-342, 1991.

83

J. Fernández Rico, R. López, and G. Ramırez. Molecular integrals with Slater basis. I General approach. J. Chem. Phys., 91:4204-4212, 1989.

84

J. Fernández Rico, R. López, and G. Ramırez. Molecular integrals with Slater basis. II Fast computational algorithms. J. Chem. Phys., 91:4213-4222, 1989.

85

J. Fernández Rico, R. López, and G. Ramırez. Molecular integrals with Slater basis. III Three center nuclear attraction integrals. J. Chem. Phys., 94:5032-5039, 1991.

86

J. Fernández Rico, R. López, and G. Ramırez. Molecular integrals with Slater basis. IV Ellipsoidal coordinate methods for three-center nuclear attraction integrals. J. Chem. Phys., 97:7613-7622, 1992.

87

J. Fernández Rico, R. López, and G. Ramırez. Molecular integrals with Slater functions: One-center expansion methods. In S. Fraga, editor, Computational chemistry: Structure, interactions and reactivity. Part A, pages 241-272, Amsterdam, 1992. Elsevier.

88

J. Fernández Rico, R. López, G. Ramırez, and J. I. Fernández-Alonso. Auxiliary functions for Slater molecular integrals. Theor. Chim. Acta, 85:101-107, 1993.

89

H. H. H. Homeier, E. J. Weniger, and E. O. Steinborn. Simplified derivation of a one-range addition theorem of the Yukawa potential. Int. J. Quantum Chem., 44:405-411, 1992.

90

H. W. Jones. Computer-generated formulas for four-center integrals over Slater-type orbitals. Int. J. Quantum Chem., 29:177-183, 1986.

91

H. W. Jones. Exact formulas for multipole moments using Slater-type molecular orbitals. Phys. Rev. A, 33:2081-2083, 1986.

92

H. W. Jones. Exact formulas and their evaluation for Slater-type orbital overlap integrals with large quantum numbers. Phys. Rev. A, 35:1923-1926, 1987.

93

H. W. Jones. Analytical evaluation of multicenter molecular integrals over Slater-type orbitals using expanded Löwdin alpha function. Phys. Rev. A, 38:1065-1068, 1988.

94

H. W. Jones. Analytic Löwdin alpha-function method for two-center electron-repulsion integrals over Slater-type orbitals. J. Comput. Chem., 12:1217-1222, 1991.

95

H. W. Jones. Löwdin -function, overlap integral and computer algebra. Int. J. Quantum Chem., 41:749-754, 1992.

96

H. W. Jones. Semianalytical methods for four-center molecular integrals over Slater-type orbitals. Int. J. Quantum Chem., 42:779-784, 1992.

97

H. W. Jones. Benchmark values for two-center Coulomb integrals over Slater-type orbitals. Int. J. Quantum Chem., 45:21-30, 1993.

98

H. W. Jones and B. Etemadi. Accurate ground state calculations of using basis sets of atom-centered Slater-type orbitals. Phys. Rev. A, 47:3430 - 3432, 1993.

99

H. W. Jones, B. Etemadi, and F. B. Brown. Restricted basis functions for with use of overlap integrals of Slater-type orbitals. Int. J. Quantum Chem. Symp., 26:265-270, 1992.

100

K. Kaufmann and W. Baumeister. Single-centre expansion of Gaussian basis functions and the angular decomposition of their overlap integrals. J. Phys. B, 22:1-12, 1989.

101

I. V. Maslov, H. H. H. Homeier, and E. O. Steinborn. Calculation of multicenter electron repulsion integrals in Slater-type basis sets using the -separation method. Int. J. Quantum Chem., 55(1):9-22, 1995.

102

B. K. Novosadov. Hydrogen-like atomic orbitals: Addition and expansion theorems, integrals. Int. J. Quantum Chem., 24:1-18, 1983.

103

M. Pauli and K. Alder. An addition theorem for the Coulomb function. J. Phys. A, 9:905-929, 1976.

104

V. I. Perevozchikov, I. V. Maslov, A. W. Niukkanen, H. H. H. Homeier, and E. O. Steinborn. On the combination of two methods for the calculation of multicenter integrals using STO and B function basis sets. Int. J. Quantum Chem., 44:45-57, 1992.

105

E. G. P. Rowe. Spherical delta functions and multipole expansions. J. Math. Phys., 19:1962-1968, 1978.

106

K. Ruedenberg. Bipolare Entwicklungen, Fouriertransformation und Molekulare Mehrzentren-Integrale. Theor. Chim. Acta, 7:359-366, 1967.

107

R. Seeger. Integrals of Gaussian and continuum functions for polyatomic molecules. An addition theorem for solid harmonic Gaussians. Chem. Phys. Lett., 92:493-497, 1982.

108

E. O. Steinborn and E. Filter. Translations of fields represented by spherical-harmonic expansions for molecular calculations. III Translations of reduced Bessel functions, Slater-type s-orbitals and other functions. Theor. Chim. Acta, 38:273-281, 1975.

109

E. O. Steinborn and E. Filter. Symmetrie und analytische Struktur der Additionstheoreme räumlicher Funktionen und der Mehrzentren-Molekülintegrale über beliebige Atomfunktionen. Theor. Chim. Acta, 52:189-208, 1979.

110

E. J. Weniger and E. O. Steinborn. A simple derivation of the addition theorems of the irregular solid harmonics, the Helmholtz harmonics and the modified Helmholtz harmonics. J. Math. Phys., 26:664-670, 1985.

111

J. D. Talman. Numerical calculation of four-center Coulomb integrals. J. Chem. Phys., 80:2000-2008, 1984.

112

J. D. Talman. Numerical calculation of nuclear attraction three-center integrals for arbitrary orbitals. J. Chem. Phys., 84:6879-6885, 1986.

113

J. D. Talman. Numerical methods for calculating multicenter integrals for arbitrary orbitals. In M. Defranceschi and J. Delhalle, editors, Numerical determination of the electronic structure of atoms, diatomic and polyatomic molecules, pages 335-339. Kluwer, Dordrecht, 1989.

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J. D. Talman. Expressions for overlap integrals of Slater orbitals. Phys. Rev. A, 48:243-249, 1993.

115

C. Truesdell. On the addition and multiplication theorems of special functions. Proc. Natl. Acad. Sci. (USA), 36:752-755, 1950.

116

E. J. Weniger. Weakly convergent expansions of a plane wave and their use in Fourier integrals. J. Math. Phys., 26:276-291, 1985.

117

E. J. Weniger and E. O. Steinborn. Addition theorems for B functions and other exponentially declining functions. J. Math. Phys., 30:774-784, 1989.

118

H. H. H. Homeier. A Levin-type algorithm for accelerating the convergence of Fourier series. Numer. Algo., 3:245-254, 1992.

119

H. H. H. Homeier. Some applications of nonlinear convergence accelerators. Int. J. Quantum Chem., 45:545-562, 1994.

120

H. H. H. Homeier. Nonlinear convergence acceleration for orthogonal series. In R. Gruber and M. Tomassini, editors, Proceedings of the 6th Joint EPS-APS International Conference on Physics Computing, Physics Computing '94, pages 47-50. European Physical Society, Boite Postale 69, CH-1213 Petit-Lancy, Genf, Schweiz, 1994.

121

H. H. H. Homeier. Extrapolationsverfahren für Zahlen-, Vektor- und Matrizenfolgen und ihre Anwendung in der Theoretischen und Physikalischen Chemie. Habilitation thesis, Universität Regensburg, 1996. http://www.chemie.uni-regensburg.de/preprint.html#homeier_habil.

122

H. H. H. Homeier. On properties and the application of Levin-type sequence transformations for the convergence acceleration of Fourier series. Technical Report TC-NA-97-1, Institut für Physikalische und Theoretische Chemie, Universität Regensburg, D-93040 Regensburg, 1997. Math. Comp. Submitted,
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123

H. H. H. Homeier. An asymptotically hierarchy-consistent iterated sequence transformation for convergence acceleration of Fourier series. Technical Report TC-NA-97-2, Institut für Physikalische und Theoretische Chemie, Universität Regensburg, D-93040 Regensburg, 1997. Numer. Algo. Submitted,
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124

H. H. H. Homeier. Extended complex series methods for the convergence acceleration of Fourier series. Technical Report TC-NA-97-3, Institut für Physikalische und Theoretische Chemie, Universität Regensburg, D-93040 Regensburg, 1997. J. Comput. Phys. Submitted,
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125

H. H. H. Homeier. On an extension of the complex series method for the convergence acceleration of orthogonal expansions. Technical Report TC-NA-97-4, Institut für Physikalische und Theoretische Chemie, Universität Regensburg, D-93040 Regensburg, 1997. Numer. Math. Submitted,
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E. U. Condon and G. H. Shortley. The theory of atomic spectra. Cambridge U. P., Cambridge, 1970.

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