The use of the hybrid density functional theory (DFT) approach for calculation of vibrational spectra: Nitromethane

Russian Chemical Bulletin

Volumn 46, Issue 12, 1997, Pages 1992-1995

  Tokmakov, I V ^a   Shlyapochnikov, V A ^b  

^a RUSSIAN ACADEMY OF SCIENCES   (Russian Federation)

^b N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

Author keywords

Density functional theory; Nitromethane; Quantum chemical calculations; Vibrational spectrum

Indexed keywords

EID: 0031352045     PISSN: 10665285     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02495240     Document Type: Article

References (23)

1. G. Fogarasi and P. Pulay, in Vibrational Spectra and Structure, Ed. J. Durig, Elsevier, Amsterdam, 1985, 14, 125.
2. V. A. Shlyapochnikov, Kolebatel'nye spektry alifaticheskikh nitrosoedinenii [Vibrational Spectra of Aliphatic Nitro Compounds], Nauka, Moscow, 1989, 136 pp. (in Russian).
3. V. A. Shlyapochnikov, L. S. Khaikin, O. E. Grikina, L. V. Vilkov, and Ch. W. Bock, J. Mol. Struct., 1994, 326, 1.
4. L. S. Khaikin, O. E. Grikina, V. A. Shlyapochnikov, and J. E. Boggs, Izv. Akad. Nauk, Ser. Khim., 1994, 2106 [Russ. Chem. Bull., 1994, 43, 1987 (Engl. Transl.)].
5. L. S. Khaikin, O. E. Grikina, V. A. Shlyapochnikov, and J. E. Boggs, Izv. Akad. Nauk, Ser. Khim., 1994, 2106 [Russ. Chem. Bull., 1994, 43, 1987 (Engl. Transl.)].
6. L. S. Khaikin, O. E. Grikina, and V. A. Shlyapochnikov, Izv. Akad. Nauk, Ser. Khim., 1995, 2135 [Russ. Chem. Bull., 1995, 44, 2039 (Engl. Transl.)].
7. L. S. Khaikin, O. E. Grikina, and V. A. Shlyapochnikov, Izv. Akad. Nauk, Ser. Khim., 1995, 2135 [Russ. Chem. Bull., 1995, 44, 2039 (Engl. Transl.)].
8. D. Gorse and D. Cavagnat, J. Phys. Chem., 1993, 97, 4262.
9. A. D. Becke, J. Chem. Phys., 1992, 96, 2155; 1992, 97, 9173; 1993, 98, 5648.
10. A. D. Becke, J. Chem. Phys., 1992, 96, 2155; 1992, 97, 9173; 1993, 98, 5648.
11. A. D. Becke, J. Chem. Phys., 1992, 96, 2155; 1992, 97, 9173; 1993, 98, 5648.
12. J. Andzelm and E. Wimmer, J. Chem. Phys., 1992, 96, 1280.
13. C. Lee, W. Yang, and R. G. Parr, Phys. Rev., 1988, B37, 785.
14. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 1993, 98, 5612.
15. A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys., 1995, 103, 7414.
16. GAUSSIAN 94, Revision D. 1, Gaussian, Inc., Pittsburgh PA, 1995.
17. A. P. Cox and S. Waring, J. Chem. Soc., Faraday Trans. 2, 1972, 1060.
18. E. M. Popov and V. A. Shlyapochnikov, Optika i Spektrosk. [Optics and Spectroscopy], 1963, 115 (in Russian).
19. G. O. Sorensen, T. Pedersen, H. Dreizler, A. Guarnieri, and A. P. Cox, J. Mol. Struct., 1983, 97, 77.
20. A. P. Cox, J. Mol. Struct., 1983, 97, 61.
21. D. C. McKean and R. A. Watt, J. Mol. Spectrosc., 1976, 61, 184.
22. D. C. McKean, J. Mol. Struct., 1984, 113, 251.
23. E. M. Popov and V. A. Shlyapochnikov, Optika i Spektrosk. [Optics and Spectroscopy], 1963, 14, 779 (in Russian).