State-of-the-art ab initio calculations of the molecular electric quadrupole moments of hydrogen fluoride

Chemical Physics Letters

Volumn 346, Issue 3-4, 2001, Pages 329-333

  Halkier, Asger ^a,b   Coriani, Sonia ^a,b  

^a UNIVERSITY OF TRIESTE   (Italy)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038572928     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(01)00895-8     Document Type: Article

References (30)

1. Ritchie G.L.D. Clary D.C., Orr B. Optical, Electric and Magnetic Properties of Molecules. 1997;Elsevier, Amsterdam, The Netherlands.
2. Rizzo A., Coriani S., Halkier A., Hättig C. J. Chem. Phys. 113:2000;3077.
3. Buckingham A.D., Longuet-Higgins H.C. Mol. Phys. 14:1968;63.
4. Imrie D.A., Raab R.E. Mol. Phys. 74:1991;833.
5. S. Coriani, Ph.D. Thesis, AArhus University, Aarhus, Denmark, 2000.
6. Coriani S., Halkier A., Rizzo A. Pandalai G. Recent Res. Devel. Chem. Phys. vol. 2:2001;1 Transworld Scientific, Trivandrum, Kerala, India.
7. Leeuw F.H.D., Dymanus A. J. Mol. Spectrosc. 48:1973;427.
8. Halkier A., Larsen H., Olsen J., Jørgensen P., Gauss J. J. Chem. Phys. 110:1999;734.
9. Helgaker T., Jørgensen P., Olsen J. Molecular Electronic Structure Theory. 2000;Wiley, Chichester.
10. Dunning T.H. Jr. J. Chem. Phys. 90:1989;1007.
11. Kendall R.A., Dunning T.H. Jr., Harrison R.J. J. Chem. Phys. 96:1992;6796.
12. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 98:1993;1358.
13. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 100:1994;2975.
14. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 103:1995;4572.
15. Halkier A., Koch H., Christiansen O., Jørgensen P., Helgaker T. J. Chem. Phys. 107:1997;849.
16. Halkier A., Coriani S., Jørgensen P. Chem. Phys. Lett. 294:1998;292.
17. Halkier A., Coriani S. Chem. Phys. Lett. 303:1999;408.
18. Coriani S., Halkier A., Rizzo A., Ruud K. Chem. Phys. Lett. 326:2000;269.
19. Møller C., Plesset M.S. Phys. Rev. 46:1934;618.
20. Purvis G.D., Bartlett R.J. J. Chem. Phys. 76:1982;1910.
21. Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M. Chem. Phys. Lett. 157:1989;479.
22. Buckingham A.D. J. Chem. Phys. 30:1959;1580.
23. A.D. Buckingham, in: J.O. Hirschfelder (Ed.), Intermolecular Forces, vol. 12, Wiley, New York, 1967, Adv. Chem. Phys.
24. Koch H., de Meras A.S., Helgaker T., Christiansen O. J. Chem. Phys. 104:1996;4157.
25. Koch H., Jørgensen P., Helgaker T. J. Chem. Phys. 104:1996;9528.
26. T. Helgaker, et al., DALTON, an ab initio electronic structure program, Release 1.2 (2001). See http://www.kjemi.uio.no/software/dalton/dalton.html.
27. Laaksonen L., Pyykkö P., Sundholm D. Comput. Phys. Rep. 4:1986;219.
28. Kobus J., Laaksonen L., Sundholm D. Comput. Phys. Commun. 98:1996;346.
29. Huber K.P., Herzberg G.H. Molecular Spectra and Molecular Structure. Constants of Diatomic Molecules. 1979;Van Nostrand-Reinhold, New York.
30. K. Andersson, et al., MOLCAS Version 3, Lund University, Sweden, 1995.