Bibliography

1

Computational Thermochemistry (Irikura, K. K. and Frurip, D. J., Eds.), ACS Symposium Series, Nr. 677, American Chemical Society, Washington, DC, 1998.

2

L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991)

3

L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998)

4

J. A. Montgomery Jr., J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 101, 5900 (1994) and references therein

5

J. W. Ochterski, G. A. Petersson, and J. A. Montgomery Jr., J. Chem. Phys. 104, 2598 (1996)

6

J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 110, 2822 (1999)

7

J. M. L. Martin, Benchmark studies on small molecules, in Encyclopedia of Computational Chemistry, 5 vols. (Wiley, NY, 1998)

8

J. M. L. Martin and P. R. Taylor, J. Phys. Chem. A, in press.

9

L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997)

10

A. D. Becke, J. Comput. Chem. 20, 63 (1999) and references therein.; see also A. D. Becke, J. Chem. Phys. 107, 8554 (1997); H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998); ibid. 109, 8188 (1998).

11

NIST-JANAF Thermochemical Tables, 4th Edition, Ed. M. W. Chase Jr., J. Phys. Chem. Ref. Data Monograph 9 (1998).

12

J.D. Cox, D.D. Wagman, and V.A. Medvedev, CODATA key values for thermodynamics (Hemisphere, New York, 1989)

13

J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996)

14

J. M. L. Martin and P. R. Taylor, J. Chem. Phys. 106, 8620 (1997)

15

J. M. L. Martin, Chem. Phys. Lett. 242, 343 (1995)

16

C. Schwartz, in Methods in Computational Physics 2, Ed. B. J. Alder (Academic Press, New York, 1963).

17

R. N. Hill, J. Chem. Phys. 83, 1173 (1985)

18

W. Kutzelnigg and J. D. Morgan III, J. Chem. Phys. 96, 4484 (1992); erratum 97, 8821 (1992)

19

J. M. L. Martin and P. R. Taylor, J. Phys. Chem. A 102, 2995 (1998)

20

T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997)

21

C. W. Bauschlicher Jr. and A. Ricca, J. Phys. Chem. A 102, 8044 (1998)

22

T. H. Dunning Jr., "Basis sets: correlation consistent" in Encyclopedia of Computational Chemistry, 5 vols. (Wiley, NY, 1998); see also D. Feller and K. A. Peterson, J. Chem. Phys. 108, 154 (1998)

23

J. M. L. Martin, J. Chem. Phys. 108, 2791 (1998)

24

C. W. Bauschlicher Jr. and H. Partridge, Chem. Phys. Lett. 240, 533 (1995)

25

H.-J. Werner, and P. J. Knowles, MOLPRO 97.3, a package of ab initio programs, with contributions from J. Almlöf, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, A. Nicklass, K. A. Peterson, R. M. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schütz, H. Stoll, Thorsteinsson, T.

26

MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A. W. Lloyd, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schütz, H. Stoll, and T. Thorsteinsson.

27

J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987) erratum 89, 3401 (1988)

28

J. F. Stanton, J. Gauss, J. D. Watts, W. Lauderdale, and R. J. Bartlett, (1996) ACES II, an ab initio program system, incorporating the MOLECULE vectorized molecular integral program by Almlöf, J., and Taylor, P. R., and a modified version of the ABACUS integral derivative package by T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor, .

29

T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989)

30

D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 98, 1358 (1993).

31

R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)

32

G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982)

33

K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989)

34

J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993)

35

T. J. Lee and G. E. Scuseria, in Quantum mechanical electronic structure calculations with chemical accuracy, Ed. S. R. Langhoff (Kluwer, Dordrecht, The Netherlands, 1995), pp. 47-108.

36

D. E. Woon and T. H. Dunning Jr., J. Chem. Phys. 103, 4572 (1995)

37

J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 225, 473 (1994)

38

R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988)

39

R. D. Cowan and M. Griffin, J. Opt. Soc. Am. 66, 1010 (1976)

40

R. L. Martin, J. Phys. Chem. 87, 750 (1983)

41

M. Douglas and N. M. Kroll, Ann. Phys. (NY) 82, 89 (1974); R. Samzow, B. A. Heß, and G. Jansen, J. Chem. Phys. 96, 1227 (1992) and references therein.

42

C. L. Collins and R. S. Grev, J. Chem. Phys. 108, 5465 (1998)

43

C. W. Bauschlicher Jr., Theor. Chem. Acc., in press

44

B. A. Heß, C. M. Marian, and S. D. Peyerimhoff, in Modern Electronic Structure Theory, Vol. 1, (Yarkony, D. R., Ed.); World Scientific, Singapore, 1995, p. 152-278.

45

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian 98, Revision A.3 (Gaussian, Inc., Pittsburgh, PA, 1998).

46

A. D. Becke, J. Chem. Phys. 98, 5648 (1993).

47

C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988)

48

J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992) and references therein

49

J. M. L. Martin and O. Uzan, Chem. Phys. Lett. 282, 16 (1998)

50

J. M. L. Martin, J. Phys. Chem. A 102, 1394 (1998)

51

J. M. L. Martin, Spectrochim. Acta A 55, 713 (1999)

52

J. M. L. Martin and P. R. Taylor, Mol. Phys. 96, 681 (1999)

53

J. M. L. Martin, in NATO ASI Symposium Volume Energetics of stable molecules and reactive intermediates (ed. M. E. Minas da Piedade), Kluwer, to appear in 1999.

54

F. Jensen, J. Chem. Phys., submitted.

55

D. Feller, J. Chem. Phys. 96, 6104 (1992)

56

A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998)

57

R. J. Gdanitz, J. Chem. Phys. 110, 706 (1999)

58

G. de Oliveira, J. M. L. Martin, F. De Proft, and P. Geerlings, Phys. Rev. A, submitted.

59

M. Scheer, R. C. Bilodeau, and H. K. Haugen, Phys. Rev. Lett. 80, 2562 (1998)

60

D. Calabrese, A.M. Covington, and J.S. Thompson, Phys. Rev. A 54, 2797 (1996).

61

M. Scheer, R.C. Bilodeau, J. Thogersen, and H.K. Haugen, Phys. Rev. A 57, 1493 (1998).

62

J. Thogersen, L.D. Steele, M. Scheer, C.A. Brodie, and H.K. Haugen, J. of Phys. B, 29, 1323 (1996).

63

K. A. Peterson, D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).

64

C. E. Moore, Atomic energy levels, Natl. Bur. Stand. (US) Circ. 1949, 467.

65

R. D. Johnson III and J. F. Liebman, personal communication.

66

T. J. Lee and P. R. Taylor, Int. J. Quantum Chem. Symp. 23, 199 (1989)

67

J. M. L. Martin, J. El-Yazal, and J. P. François, J. Phys. Chem. 100, 15358 (1996)

68

A. P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996)

69

W. Klopper, J. Noga, H. Koch, and T. Helgaker, Theor. Chem. Acc. 97, 164 (1997)

70

e.g. H. Koch, A. Sanchez de Meras, T. Helgaker, and O. Christiansen, J. Chem. Phys. 104, 4157 (1996)

71

K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979)

72

P. Geerlings, F. De Proft, and J. M. L. Martin, in Theoretical and Computational Chemistry, Vol. 4: Recent developments and applications of modern density functional theory (ed. J. Seminario), Elsevier, New York, 1996, pp. 773.

73

D. G. Truhlar, Chem. Phys. Lett. 294, 45 (1998)

74

J. M. L. Martin, J. El-Yazal, and J. P. François, Mol. Phys. 86, 1437 (1995).

75

H.Y. Afeefy, J.F. Liebman, and S.E. Stein, "Neutral Thermochemical Data" in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Eds. W.G. Mallard and P.J. Linstrom, November 1998, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov).