Calculated nuclear shielding surfaces in the water molecule; prediction and analysis of σ(O), σ(H) and σ(D) in water isotopomers

Molecular Physics

Volumn 96, Issue 11, 1999, Pages 1595-1607

  Wigglesworth, R D ^a   Raynes, W T ^a   Sauer, S P A ^b   Oddershede, J ^c  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

^c UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000553047     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268979909483103     Document Type: Article

References (73)

1. Lee, A. M., Handy, N. C., and Colwell, S. M., 1995. J. chem. Phys., 103:10095
2. Van Wüllen, C., and Kutzelnigg, W., 1993. Chem. Phys. Lett., 205:563
3. Fowler, P. W., Riley, G., and Raynes, W. T., 1981. Molec. Phys., 42:1463
4. Sauer, S. P. A., Paidarová, I., and Oddershede, J., 1994. Theo. Chim. Acta, 88:351
5. Rizzo, A., Helgaker, T., Ruud, K., Barszczewicz, A., Jaszuński, M., and Jørgensen, P., 1995. J. chem. Phys., 102:8953
6. Fukui, H., Baba, T., Narumi, J., Inomata, H., Miura, K., and Matsude, H., 1996. J. chem. Phys., 105:4692
7. Cybulski, S. M., and Bishop, D. M., 1998. Molec. Phys., 93:739
8. Vaara, J., Lounila, J., Ruud, K., and Helgaker, T., 1998. J. chem. Phys., 109:838
9. Gauss, J., and Stanton, J. F., 1996. J. chem. Phys., 104:2574
10. Cybulski, S. M., and Bishop, D. M., 1993. J. chem. Phys., 98:8057
11. Christiansen, O., Gauss, J., and Stanton, J. F., 1997. Chem. Phys. Lett., 266:53
12. Sergeyev, N. M., Sergeyeva, N. D., Strelenko, Yu. A., and Raynes, W. T., 1997. Chem. Phys. Lett., 277:142
13. Sergeyeva, N. D., Jacobsen, J. P., and Sergeyev, N. M., 1998. J.C.S. Chem. Comm., 1355.
14. Sergeyev, N. M., Sergeyeva, N. D., and Raynes, W. T., 1999. J. magn. Reson. (in the press).
15. Wigglesworth, R. D., Raynes, W. T., Sauer, S. P. A., and Oddershede, J., 1998. Molec. Phys., 94:851
16. Ramsey, N. F., 1950. Phys. Rev., 77:567
17. Ramsey, N. F., 1950. Phys. Rev., 78:699
18. Ramsey, N. F., 1952. Phys. Rev., 86:243
19. Mills, I., Cvitaš, T., Homann, K., Kallay, N., and Kuchitsu, K., 1993. Quantities, Units and Symbols in Physical Chemistry Oxford:Blackwell Scientific Publications.
20. Geertsen, J., 1991. Chem. Phys. Lett., 179:479
21. Sauer, S. P. A., and Oddershede, J., 1993. Nuclear Magnetic Shieldings and Molecular Structure Edited by:Tossel, J. A., 351Kluwer Academic Publisher, Amsterdam. in p.
22. Sauer, S. P. A., Paidarová, I., and Oddershede, J., 1994. Molec. Phys., 81:87
23. Linderberg, J., and Öhrn, Y., 1973. Propagators in Quantum Chemistry London:Academic Press.
24. Oddershede, J., Jørgensen, P., and Yeager, D. L., 1984. Comput. Phys. Rep., 2:33
25. Sauer, S. P. A., 1997. J. Phys. B:At. Mol. opt. Phys., 30:3773
26. Olsen, J., and Jørgensen, P., 1985. J. chem. Phys., 82:3235
27. Rudd, K., Helgater, T., Kobayashi, R., Jørgensen, P., Bat, K. L., and Jensen, H. J. Aa., 1994. J. chem. Phys., 100:8178
28. Helgaker, T., and Jørgensen, P., 1991. J. chem. Phys., 95:2595
29. London, F., 1937. J. Phys. Radium., 8:397
30. Jørgensen, P., and Simons, J., 1981. Second Quantization-Based Methods in Quantum Chemistry New York:Academic Press.
31. Helgaker, T., Jensen, H. J. Aa., Jørgensen, P., Olsen, J., Ruud, K., Ågren, H., Andersen, T., Bak, K. L., Bakken, V., Christiansen, O., Dahle, P., Dalskov, E. K., Enevoldsen, T., Fernandez, B., Heiberg, H., Hettema, H., Jonsson, D., Kirpekar, S., Kobayashi, R., Koch, H., Mikkelsen, K. V., Norman, P., Packer, M. J., Saue, T., Taylor, P. R., and Vahtras, O., 1997. DALTON, an electronic structure program, Release 1.0.
32. Jensen, H. J. Aa., Jørgensen, P., Ågren, H., and Olsen, J., 1988. J. chem. Phys., 88:3834
33. Jensen, H. J. Aa., Jrgensen, P., Ågren, H., and Olsen, J., 1988. J. chem. Phys., 89:5354
34. Benedict, W. S., Gailar, N., and Plyler, E. K., 1956. J. chem. Phys., 24:1139
35. Jensen, P., 1989. J. molec. Spectrosc., 133:438
36. Raynes, W. T., 1978. Specialist Periodical Report, Nuclear Magnetic Resonance Vol. 7, 25London:The Chemical Society. Vol. p.
37. Wasylishen, R. E., Mooibroek, S., and Macdonald, J. B., 1984. J. chem. Phys., 81:1057
38. Stevens, R. M., and Karplus, M., 1968. J. chem. Phys., 49:1094
39. Gauss, J., 1995. Bunsenges, Ber., Phys. Chem., 99:1001
40. Sundholm, D., Gauss, J., and Schäfer, A., 1996. J. chem. Phys., 105:11051
41. Chesnut, D. B., and Foley, C. K., 1986. J. chem. Phys., 84:852
42. Chesnut, D. B., and Foley, C. K., 1986. J. chem. Phys., 85:2814
43. Augspurger, J. D., and Dykstra, C. E., 1993. Molec. Phys., 80:117
44. Lazzeretti, P., Zanasi, R., Sadlej, A. J., and Raynes, W. T., 1987. Molec. Phys., 62:605
45. Buckingham, A. D., and Olegario, R. M., 1997. Molec. Phys., 92:773
46. Jackowski, K., Jaszuński, M., Makulski, W., and Vaara, J., 1998. J. mag. Res., 135:444
47. Lounila, J., Vaara, J., Hiltunem, Y., Pulkinnem, A., Jokisaari, J., Alakorpela, M., and Ruud, K., 1997. J. chem. Phys., 107:1350
48. Jameson, C. J., Dedios, A. C., and Jameson, A. K., 1991. J. chem. Phys., 95:1069
49. Jameson, C. J., and De dios, A. C., 1991. J. chem. Phys., 95:9042
50. Paidarová, I., Špirko, V., and Oddershede, J., 1993. J. molec. Spectrosc., 160:311
51. Jameson, C. J., 1993. Specialist Periodical Report, Nuclear Magnetic Resonance Vol. 22, 79London:The Royal Society of Chemistry. Vol. p.
52. Chesnut, D. B., 1986. Chem. Phys., 110:415
53. Chesnut, D. B., and Wright, D. W., 1991. J. Comp. Chem., 12:546
54. Fowler, P. W., 1982. Chem. Phys. Lett., 85:313
55. Enevoldsen, T., and Oddershede, J., 1995. Molec. Phys., 86:235
56. Osten, H. J., and Jameson, C. J., 1985. J. chem. Phys., 82:4595
57. Wasylishen, R. E., and Friedrich, J. O., 1987. Can. J. Chem., 65:2238
58. Polyansky, O. L., Jensen, P., and Tennyson, J., 1994. J. chem. Phys., 101:7651
59. Martin, J. M. L., Francois, J. R., and Gijbek, R. J., 1992. J. chem. Phys., 96:7633
60. Hoy, A. R., Mills, I. M., and Strey, G., 1972. Molec. Phys., 24:1265
61. Hill, J. R., Sauer, J., and Ahlrichs, R., 1991. Molec. Phys., 73:335
62. Toyama, H., Oka, T., and Morino, Y., 1964. J. molec. Spectrosc., 13:193
63. Bennett, B., Raynes, W. T., and Anderson, C. W., 1989. Spectochim. Acta, 45A:821
64. Raynes, W. T, Geertsen, J., and Oddershede, J., 1994. Int. J. quantum Chem., 52:153
65. Raynes, W. T., and Nightingale, M., 1996. Int. J. quantum Chem., 60:529
66. Mäemets, V., and Koppel, I., 1994. J. chem. Res. (S), 480.
67. Kusanagi, H., 1996. Chem. Lett., 41.
68. Risley, J. M., and Van Etten, R. L., 1990. NMR Basic Principles and Progress Edited by:Diehl, P., Fluck, E., Günther, H., Kosfeld, R., and Seelig, J., Vol. 22, 81Berlin:Springer. Vol. p.
69. Ruud, K., 1988. Private communication.
70. Ruud, K., Vaara, J., Lounila, J., and Helkager, T., 1998. Chem. Phys. Lett., 297:467
71. Nymand, T. M., and Åstrand, P.-O., 1997. J. chem. Phys., 106:8332
72. Nymand, T. M., Åstrand, P.-O., and Mikkelsen, K. V., 1997. J. Phys. Chem., 101:4105 B.
73. Sauer, S. P. A., Møller, C. K., Koch, H., Paidarová, I., and Špirko, V., 1998. Chem. Phys., 238:385