Bibliografía

1

J. B. Foresman y A. Frisch, Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc., Pittsburgh, 1993).

2

A. Szabo y N. S. Ostlund, Modern Quantum Chemistry (Macmillan Publishing, New York, 1982).

3

J. Stewart, J. of Computer-Aided Molecular Design 4, 1 (1990).

4

S. Profeta, Jr, R. J. Unwalla, B. T. Nguyen, y F. K. Cartledge, J. Comput. Chem. 7, 528 (1986).

5

S. Fraga, J. Comput. Chem. 3, 329 (1982).

6

M. J. Frisch et al., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.

7

M.W.Schmidt et al., J.Comput.Chem. 14, 1347 (1993).

8

Modern Techniques in Computational Chemistry, editado por E. Clementi (ESCOM Science, 2300 AE Leiden (The Netherlands), 1990).

9

U. Chandra y P. Kollman, Q. C. P. E. Bull. (1982).

10

F. Jensen, Introduction to Computational Chemistry (John Wiley & Sons, West Sussex, 2002).

11

S. Fraga, Química Teórica. Estructura, Interacciones y Reactividad (C.S.I.C., Madrid, 1987).

12

S. Huzinaga, Comput. Phys. Rep. 2, 279 (1985).

13

C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).

14

E. Clementi y C. Roetti, Roothaan-Hartree-Fock Atomic Wavefunctions, Vol. 14 de Atomic Data and Nuclear Data Tables (Academic Press, New York, 1974).

15

V. Shevoroshkin, Sciences 30, 20 (1990).

16

M. Krauss y W. Stevens, Ann. Rev. Phys. Chem. 35, 357 (1984).

17

P. J. Hay y W. R. Wadt, J. Chem. Phys. 82, 299 (1985).

18

S. F. Boys y F. Bernardi, Mol. Phys. 19, 553 (1970).

19

J. R. Collins y G. A. Gallup, Chem. Phys. Lett. 123, 56 (1986).

20

J. Baker, J. Comput. Chem. 7, 385 (1986).

21

J. A. Pople, R. Krishnan, H. B. Schlegel, y J. S. Binkley, Int. J. Quantum Chem.: Quantum Chem. Symp. 13, 225 (1979).

22

J. Baker, J. Comp. Chem. 4, 385 (1986).

23

R. Fletcher, Computer J. 13, 317 (1970).

24

A. Murtagh y W. Sargent, Computer J. 13, 185 (1970).

25

E. J. Bylaska et al., NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.0, 2006.

26

G. Black et al., Ecce, A Problem Solving Environment for Computational Chemistry, Software Version 4.0, (2006), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.

27

I. N. Levine, Espectroscopía Molecular (Editorial AC, Madrid, 1980).

28

P. Mezey, Potential Energy Hypersurfaces, Vol. 53 de Studies in Physical and Theoretical Chemistry (Elsevier, Amsterdam, The Netherlands, 1987).

29

H. Jahn y E. Teller, Proc. Roy. Soc. London, Ser. A 161, 220 (1937).

30

H. Longuet-Higgins, Proc. Roy. Soc. London, Ser. A 344, 147 (1975).

31

The Hellmann-Feynman Theorem, in the Force Concept in Chemistry, editado por B. Deb (Van Nostran-Reinhold, Toronto, 1981).

32

C. Moore, Nat. Stand. Ref. Data Ser., Nat. Bur. Stand. (U.S.) 34, (1970).

33

R. L. Kelly, J. Phys. Chem. Ref. Data 16, Suppl. 1 (1987).

34

W. Koch y M. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, Weinheim, Federal Republic of Germany, 2000).

35

W. Hehre, L. Radom, P. Schleyer, y J. pople, Ab initio Molecular Orbital Theory (John Wiley & Sons, New York, 1986).

36

S. Iwata y K. Morokuma, J. Am. Chem. Soc. 95, 7563 (1973).

37

K. Kitaura y K. Morokuma, Int. J. Quantum Chem. 10, 325 (1976).

38

K. Morokuma, S. Iwata, y W. A. Lathan, en Molecular Interaccions in Ground and Excitated States (, , 1973), pp. -.

39

G. Schaftenaar y J. Noordik, J. Comput.-Aided Mol. Design 14, 123 (2000).

40

R. F. W. Bader, T. T. Nguyen-Dang, y Y. Tal, Rep. Prog. Phys. 44, 893 (1981).

41

R. F. W. Bader, M. T. Carroll, J. R. Cheeseman, y C. Chang, J. Am. Chem. Soc. 109, 7968 (1987).

42

J. Roberts, Cálculos con orbitales moleculares (Ed. Reverté, Barcelona, 1969).

43

J. Bertran, G. Branchadell, M. Moreno, y M. Sodupe, QuÃmica Cuántica: Fundamentos y aplicaciones computacionales (Ed. Sintesis, Madrid, 2000).

44

T. Miller y B. Bederson, Adv. At. Mol. Phys. 13, 1 (1977).

45

G. Náray-Szabó, P. Surján, y J. Angyán, Applied Quantum Chemistry (D. Reidek Publishing Company, Budapest, 1987).

46

I. Levine, Quantum Chemistry (Prentice-Hall, Upper Saddle River, 2000).