Ab Initio Calculations of NMR Parameters for Diatomic Molecules: An Exercise in Computational Chemistry

Journal of Chemical Education

Volumn 78, Issue 1, 2001, Pages 124-132

  Bryce, David L ^a   Wasylishen, Roderick E ^b  

^a DALHOUSIE UNIVERSITY   (Canada)

^b UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000501886     PISSN: 00219584     EISSN: None     Source Type: Journal    
DOI: 10.1021/ed078p124     Document Type: Article

References (84)

1. Duke, B. J.; O'Leary, B. J. Chem. Educ. 1992, 69, 529-533.
2. Williams, D. L.; Minarik, P. R.; Nibler, J. W. J. Chem. Educ. 1996, 73, 608-611.
3. Martin, N. H. J. Chem. Educ. 1998, 75, 241-243.
4. Mallinson, P.; Peters, D. Chem. Br. 1978, 14, 191-193.
5. Gibbs, W. W.; Nemecek, S.; Stix, G. Sci. Am. 1999, 280 (1), 17.
6. Miller, J. J. Chem. 1999, 76, 12-13.
7. Flygare, W. H. Molecular Structure and Dynamics; Prentice-Hall: Englewood Cliffs, NJ, 1978; pp 392-400.
8. Ramsey, N. F. Molecular Beams; Oxford University Press: London, 1956; pp 162-166, 208-213.
9. Davies, D. W. The Theory of the Electric and Magnetic Properties of Molecules; Wiley: London, 1967; pp 201-204.
10. Jameson, C. J. In The Encyclopedia of NMR; Harris, R. K.; Grant, D. M., Eds.; Wiley: New York, 1996; pp 1273-1281.
11. Jameson, C. J.; Mason, J. In Multinuclear NMR; Mason, J., Ed.; Plenum: New York, 1987; Chapters 3, 16.
12. Lawrence, N. J.; Ogden, J. S.; Turner, J. J. J. Chem. Soc., Chem. Commun. 1966, 4, 102-103.
13. Nebgen, J. W.; Metz, F. I.; Rose, W. B. J. Am. Chem. Soc. 1967, 89, 3118-3121.
14. Clark, J. H.; Goodman, E. M.; Smith, D. K.; Brown, S. J.; Miller, J. M. J. Chem. Soc., Chem. Commun. 1986, 657-658.
15. Mason, J. Solid State Nucl. Magn. Reson. 1993, 2, 285-288.
16. (a) Ramsey, N. F. Phys. Rev. 1950, 77, 567.
17. (b) Ramsey, N. F. Phys. Rev. 1950, 78, 699-703.
18. (c) Ramsey, N. F. Phys. Rev. 1951, 83, 540-541.
19. (d) Ramsey, N. F. Phys. Rev. 1952, 86, 243-246.
20. Atkins, P. W.; Friedman, R. S. Molecular Quantum Mechanics, 3rd ed.; Oxford University Press: Oxford, 1997.
21. Hore, P. J. Nuclear Magnetic Resonance; Oxford Chemistry Primers; Oxford Science Publications: Oxford, 1995; pp 13-17.
22. Jameson, C. J. Annu. Rev. Phys. Chem. 1996, 47, 135-169.
23. Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR Basic Principles and Progress; Diehl, P.; Fluck, E.; Günther, H.; Kosfeld, R.; Seelig, J., Eds.; Springer: Berlin, 1990; Vol. 23, pp 165-262.
24. Flygare, W. H. J. Chem. Phys. 1964, 41, 793-800.
25. Flygare, W. H. Chem. Rev. 1974, 74, 653-687.
26. Gierke, T. D.; Flygare, W. H. J. Am. Chem. Soc. 1972, 94, 7277-7283.
27. Malli, G.; Froese, C. Int. J. Quantum Chem. 1967, 1S, 95-98.
28. Fraga, S.; Malli, G. Many Electron Systems: Properties and Interactions; Saunders: Toronto, 1968; Chapter 10.
29. Townes, C. H.; Schawlow, A. L. Microwave Spectroscopy; McGraw-Hill: New York, 1955; section 8.9.
30. English, T. C.; Zorn, J. C. In Methods of Experimental Physics, Vol. 3, Part B; Marton, L.; Marton, C.; Williams, D., Eds.; Academic: New York, 1974; Section 6.
31. Buckingham, A. D. J. Chem. Phys. 1962, 63, 3096.
32. Hindermann, D. K.; Cornwell, C. D. J. Chem. Phys. 1968, 48, 4148-4154.
33. Jameson, C. J.; Jameson, A. K.; Burrell, P. M. J. Chem. Phys. 1980, 73, 6013-6020.
34. Quantities, Units and Symbols in Physical Chemistry, 2nd ed.; Mills, I., Cvitaš, T.; Homann, K.; Kallay, N.; Kuchitsu, K., Eds.; Blackwell Science: Cambridge, 1993.
35. Lucken, E. A. C. In Advances in Nuclear Quadrupole Resonance, Vol. 5; Smith, J. A. S., Ed.; Wiley: Chichester, 1983; Chapter 3.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.3; Gaussian, Inc.: Pittsburgh PA, 1995.
37. Helgaker, T.; Jensen, H. J. A.; 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.; Vahtras, O. Dalton, an ab initio electronic structure program, Release 1.0, 1997; http.// www.sdsc.edu/dalton/dalton.html (accessed Oct 2000).
38. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACES II, an ab initio program system. Contains modified versions of the Molecule Gaussian integral program (Almlöf, J.; Taylor, P. R.); the Abacus integral derivative program (Helgaker, T.; Jensen, H. J. A.; Jørgensen, P.; Taylor, P. R).; and the PROPs property integral code of Taylor, P. R. Available at http://www.qtp.ufl.edu/Aces2/ (accessed Nov 2000).
39. Webb, G. A. In Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J. A., Ed.; NATO ASI Series, Mathematical and Physical Sciences 386; Kluwer: Dordrecht, 1993; pp 1-25.
40. Helgaker, T.; Jaszuński, M.; Ruud, K. Chem. Rev. 1999, 99, 293-352.
41. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry -Introduction to Advanced Electronic Structure Theory; MacMillan: New York, 1996.
42. Simons, J.; Nichols, J. Quantum Mechanics in Chemistry; Oxford University Press: Oxford, 1997.
43. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996.
44. Ditchfield, R. In Critical Evaluation of Chemical and Physical Structural Information; Lide, D. R. Jr.; Paul, M. A., Eds.; National Academy of Sciences: Washington, DC, 1974; pp 565-590.
45. Hinchcliffe, A. Computational Quantum Chemistry; Wiley: New York, 1988; Chapter 3.
46. Fukui, H. Prog. NMR Spectrosc. 1997, 31, 317-342.
47. Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71-82.
48. Bühl, M.; Kaupp, M.; Malkina, O. L.; Malkin, V. G. J. Comput. Chem. 1999, 20, 91-105.
49. Jameson, C. J. In Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment; Facelli, J. C.; de Dios, A. C., Eds.; ACS Symposium Series; American Chemical Society: Washington, DC, 1999; Chapter 1.
50. Ditchfield, R. Mol. Phys. 1974, 27, 789-807.
51. Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8260.
52. Keith, T. A.; Bader, R. F. W. Chem. Phys. Lett. 1992, 194, 1-8.
53. Augspurger, J. D.; Dykstra, C. E. J. Am. Chem. Soc. 1993, 115, 12016-12019.
54. Visscher, L.; Enevoldsen, T.; Saue, T.; Oddershede, J. J. Chem. Phys. 1998, 109, 9677-9684.
55. Bacskay, G. B.; Buckingham, A. D. Mol. Phys. 1997, 91, 391-400.
56. Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley: New York, 1998.
57. The Encyclopedia of NMR; Harris, R. K.; Grant, D. M., Eds.; Wiley: New York, 1996.
58. Saika, A.; Slichter, C. P. J. Chem. Phys. 1954, 22, 26-28.
59. Jameson, C. J.; Gutowsky, H. S. J. Chem. Phys. 1964, 40, 1714-1724.
60. Kolker, H. J.; Karplus, M. J. Chem. Phys. 1964, 41, 1259-1266.
61. Baker, M. R.; Anderson, C. H.; Ramsey, N. F. Phys. Rev. 1964, 133, A1533-A1536.
62. Grutzner, J. B. In Recent Advances in Organic NMR Spectroscopy; Lambert, J. B.; Rittner, R., Eds.; Norell: Landisville, NJ, 1987; Chapter 2.
63. Cornwell, C. D. J. Chem. Phys. 1966, 44, 874-880.
64. Wiherg, K. B.; Hammer, J. D.; Zilm, K. W.; Cheeseman, J. R.; Keith, T. A. J. Phys. Chem. A, 1998, 102, 8766-8773.
65. Gauss, J.; Schneider, U.; Ahlrichs, R.; Dohmeier, C.; Schnöckel, H. J. Am. Chem. Soc. 1993, 115, 2402-2408.
66. Gee, M.; Wasylishen, R. E. In Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment; Facelli, J. C.; de Dios, A. C., Eds.; ACS Symposium Series; American Chemical Society: Washington, DC, 1999; Chapter 19.
67. Müller, H. S. P.; Gerry, M. C. L. J. Chem. Phys. 1995, 103, 577-583.
68. (a) Demaison, J.; Hüttner, W.; Starck, B.; Buck, I.; Tischer, R.; Winnewisser, M. In Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology; Hellwege, K.-H.; Hellwege, A. M., Eds.; New Series, Group II: Atomic and Molecular Physics, Vol. 6: Molecular Constants; Springer: Berlin, 1974; Section 2.9.
69. (b) Demaison, J.; Dubrulle, A.; Hüttner, W.; Tiemann, E. In Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology; Hellwege, K.-H.; Hellwege, A. M., Eds.; New Series, Group II: Atomic and Molecular Physics, Vol. 14a: Molecular Constants; Springer: Berlin, 1982; Section 2.9.
70. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure: IV. Constants for Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
71. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; data prepared by Gallagher, J. W.; Johnson, R. D. III; in NIST Chemistry WebBook, NIST Standard Reference Database No. 69; Mallard, W. G.; Linstrom, P. J., Eds.; National Institute of Standards and Technology: Gaithersburg MD, 1988; http:// webbook.nist.gov/chemistryl (accessed Oct 2000).
72. Lovas, F. J; Tiemann, E. J. Phys. Chem. Ref. Data, 1974, 3, 765.
73. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.2; Gaussian, Inc.: Pittsburgh PA, 1998.
74. Brown, R. D.; Head-Gordon, M. P. Mol. Phys. 1987, 61, 1183-1191.
75. Cederberg, J.; Olson, D.; Soulen, P.; Urberg, K.; Ton, H.; Steinbach, T.; Mock, B.; Jarausch, K.; Haertel, P.; Bresnahan, M. J. Mol. Spectrosc. 1992, 154, 43-50.
76. Gräff, G.; Werth, G. Z. Phys. 1965, 183, 223-233.
77. Paquette, G.; Kotz, A.; Cederberg, J.; Nitz, D.; Kolan, A.; Olson, D.; Gunderson, K.; Lindaas, S.; Wick, S. J. Mol. Struct. 1988, 190, 143-148.
78. Davis, R. E.; Muenter, J. S. J. Chem. Phys. 1972, 57, 2836-2838.
79. Dransfeld, A.; Chesnut, D. B. Chem. Phys. 1998, 234, 69-78.
80. Jameson, C. J.; de Dios, A. C. In Nuclear Magnetic Resonance: A Specialist Periodical Report, Vol. 28; Webb, G. A., Ed.; Royal Society of Chemistry: Cambridge, 1999; Chapter 2.
81. Jameson, C. J. J. Chem. Phys. 1977, 66, 4977-4982.
82. Jameson, C. J.; de Dios, A. C. J. Chem. Phys. 1993, 98, 2208-2217.
83. Herzberg, G. Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules, 2nd ed.; Van Nostrand Reinhold: New York, 1950; Chapter 3.
84. Kellö, V.; Sadlej, A. J. Mol. Phys. 1996, 89, 127-137.