Two-component spin-orbit calculations for the hetero diatomic molecules T1At and (1 1 3)(1 1 7) with relativistic effective core potentials

Chemical Physics Letters

Volumn 375, Issue 1-2, 2003, Pages 65-71

  Bae, Cheolbeom ^a,b   Choi, Yoon Jeong ^b   Lee, Yoon Sup ^b  

^a Korea Kumho Petrochemical Co Ltd   (South Korea)

^b Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038308718     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(03)00811-X     Document Type: Article

References (16)

1. Saue T. Fægri K. Gropen O. Chem. Phys. Lett. 263 1996 360
2. M. Seth, Ph.D. Thesis, The University of Auckland, 1998
3. Seth M. Schwerdtfeger P. Faegri K. J. Chem. Phys. 111 1999 6422
4. C.S. Nash, Ph.D. Thesis, Ohio State University, 1996
5. Nash C.S. Bursten B.E. J. Phys. Chem. (A) 103 1999 632
6. Han Y.K. Bae C. Lee Y.S. J. Chem. Phys. 110 1999 8969
7. Han Y.K. Bae C. Son S.K. Lee Y.S. J. Chem. Phys. 112 2000 2684
8. Fægri K. Saue T. J. Chem. Phys. 115 2001 2456
9. Han Y.K. Son S.K. Choi Y.J. Lee Y.S. J. Phys. Chem. (A) 103 1999 9109
10. P.A. Christiansen, private communication
11. Nash C.S. Bursten B.E. Ermler W.C. J. Chem. Phys. 106 1997 5133
12. M.J. Frisch, et al., Gaussian 98, Revision A.7, 1998
13. R.D. Amos, et al., Molpro, a package of ab initio programs designed by H.-J. Werner, P.J. Knowles, version 2002.1, 2002
14. Visscher L. Visser O. Aerts P.J.C. Merenga H. Nieuwpoort W.C. Comput. Phys. Commun. 81 1994 120
15. Schwerdtfeger P. Ischtwan J. J. Comput. Chem. 14 1993 913
16. Huber H.P. Herzberg G. Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules 1979 Van Nostrand-Reinhold New York