The extremely flat torsional potential energy surface of oxalyl chloride

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Kim, Sunghwan ^a   Wheeler, Steven E ^a   Deyonker, Nathan J ^a   Schaefer, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FLAT TORSIONAL POTENTIAL ENERGY SURFACE; GAUCHE CONFORMATION; HARTREE-FOCK (HF); OXALYL CHLORIDE;

CHEMICAL BONDS; CORRELATION METHODS; ELECTRON DIFFRACTION; PERTURBATION TECHNIQUES; STEREOCHEMISTRY; THERMAL EFFECTS;

POTENTIAL ENERGY;

EID: 23344452685     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1926271     Document Type: Article

References (31)

1. G. N. Currie and D. A. Ramsay, Can. J. Phys. 49, 317 (1971).
2. J. R. Durig, W. E. Bucy, and A. R. H. Cole, Can. J. Phys. 53, 1832 (1975).
3. K. W. Butz, D. J. Krajnovich, and C. S. Parmenter, J. Chem. Phys. 93, 1557 (1990).
4. Y. Osamura and H. F. Schaefer, J. Chem. Phys. 0021-9606 10.1063/1.441646 74, 4576 (1981); G. E. Scuseria and H. F. Schaefer, J. Am. Chem. Soc. 111, 7761 (1989).
5. Y. Osamura and H. F. Schaefer, J. Chem. Phys. 0021-9606 10.1063/1.441646 74, 4576 (1981); G. E. Scuseria and H. F. Schaefer, J. Am. Chem. Soc. 111, 7761 (1989).
6. M. L. Senent, S. F. Herrera, and F. J. Meĺndez, J. Mol. Struct.: THEOCHEM 433, 161 (1998).
7. J. C. Sancho-García, A. J. Ṕrez-Jiḿnez, J. M. Ṕrez-Jordá, and F. Moscardó, Chem. Phys. Lett. 342, 452 (2001).
8. J. F. Davis, A. Wang, and J. R. Durig, J. Mol. Struct. 293, 27 (1993).
9. K. Hagen and K. Hedberg, J. Am. Chem. Soc. 95, 4796 (1973).
10. B. D. Saksena and R. E. Kagarise, J. Chem. Phys. 19, 987 (1951).
11. J. R. Durig and S. E. Hannum, J. Chem. Phys. 52, 6089 (1970).
12. K. Hagen and K. Hedberg, J. Am. Chem. Soc. 95, 1003 (1973).
13. J. R. Durig, J. F. Davis, and A. Wang, J. Mol. Struct. 375, 67 (1996).
14. D. D. Danielson, L. Hedberg, K. Hedberg, K. Hagen, and M. Trætteberg, J. Phys. Chem. 99, 9374 (1995).
15. J. Tyrrell, J. Am. Chem. Soc. 98, 5456 (1976).
16. C. W. Bock and A. Toro-Labb́, J. Mol. Struct.: THEOCHEM 232, 239 (1991).
17. D. M. Hassett, K. Hedberg, and C. J. Marsden, J. Phys. Chem. 97, 4670 (1993).
18. M. L. Senent, J. Mol. Struct. 406, 51 (1997).
19. G. Chung and Y. Kwon, J. Mol. Struct.: THEOCHEM 496, 199 (2000).
20. S. Gutírrez-Oliva and A. Toro-Labb́, Chem. Phys. Lett. 383, 435 (2004).
21. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 94, Revision E.2, Gaussian, Inc., Pittsburgh, PA, 1995.
22. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
23. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993).
24. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
25. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Symp. 13, 225 (1979).
26. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 281 (1990).
27. T. P. Straatsma, E. Apr̀, T. L. Windus, NWCHEM, A Computational Chemistry Package for Parallel Computers., Version 4.6, Pacific Northwest National Laboratory, Richland, Washington, 2004.
28. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
29. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
30. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
31. R. D. Amos, A. Bernhardsson, A. Berning, MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles., Version 2002.6, University of Birmingham, Birmingham, UK, 2002.