Theoretical simulation of the six fundamental frequencies of trans-HONO in the gas phase and in rare gas matrices

Journal of Molecular Structure: THEOCHEM

Volumn 817, Issue 1-3, 2007, Pages 55-60

  Liu, Guoqun ^a   He, Tao ^b  

^a ZHONGYUAN UNIVERSITY OF TECHNOLOGY   (China)

^b YANTAI UNIVERSITY   (China)

Author keywords

Anharmonic frequency; Density functional calculations; Matrix effect; Polarizable continuum model with integral equation formalism; trans Nitrous acid

Indexed keywords

EID: 34547676296     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.04.016     Document Type: Article

References (26)

1. Guilmot J.-M., Godefroid M., and Herman M. J. Mol. Spectrosc. 160 (1993) 387
2. Deeley C.M., Mills I.M., Halonen L.O., and Kauppinen J. Can. J. Phys. 63 (1985) 962
3. Talik T., Tokhadze K.G., and Mielke Z. J. Mol. Struct. 611 (2002) 95
4. Talik T., Tokhadze K.G., and Mielke Z. Phys. Chem. Chem. Phys. 2 (2000) 3957
5. Mielke Z., Talik T., and Tokhadze K.G. J. Mol. Struct. 484 (1999) 207
6. Mielke Z., Latajka Z., Kolodziej J., and Tokhadze K.G. J. Phys. Chem. 100 (1996) 11610
7. Mielke Z., Tokhadze K.G., Latajka Z., and Ratajczak E. J. Phys. Chem. 100 (1996) 539
8. Bulychev V.P., and Tokhadze K.G. J. Mol. Struct. 708 (2004) 47
9. Luckhaus D. J. Chem. Phys. 118 (2003) 8797
10. Barnes A.J., Latajka Z., and Biczysko M. J. Mol. Struct. 614 (2002) 11
11. Lundell J., and Latajka Z. Chem. Phys. 263 (2001) 221
12. Andrews L., and Wang X. J. Phys. Chem. A 105 (2001) 6420
13. Andrews L., and Wang X. J. Phys. Chem. A 105 (2001) 7541
14. Abkowicz-Bienko A., Biczysko M., and Latajka Z. Comput. Chem. 24 (2000) 303
15. Liu G., and Zhang X. J. Mol. Struct. (Theochem) 807 (2007) 179
16. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision D.01, Gaussian, Inc., Wallingford CT, 2004.
17. Becke A.D. J. Chem. Phys. 98 (1993) 5648
18. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
19. Mennucci B., and Tomasi J. J. Chem. Phys. 106 (1997) 5151
20. Cancès E., Mennucci B., and Tomasi J. J. Chem. Phys. 107 (1997) 3032
21. Tomasi J., Mennucci B., and Cancès E. J. Mol. Struct. (Theochem) 464 (1999) 211
22. Gaussian 03W online help document.
23. Clabo D.A., Allen W.D., Remington R.B., Yamaguchi Y., and Schaefer III H.F. Chem. Phys. 123 (1988) 187
24. Miller W.H., Hernandez R., Handy N.C., Jayatilaka D., and Willets A. Chem. Phys. Lett. 172 (1990) 62
25. Finnigan D.J., Cox A.P., Brittain A.H., and Smith J.G. J. Chem. Soc. Faraday Trans. II 68 (1972) 548
26. Cox A.P., Brittain A.H., and Finnigan D.J. Trans. Faraday Soc. 67 (1971) 2179