Theoretical simulation of the nine infrared vibrational frequencies of HNO3 in the gas phase and in an argon matrix

Journal of Molecular Structure: THEOCHEM

Volumn 807, Issue 1-3, 2007, Pages 179-183

  Liu, Guoqun ^a   Zhang, Xianxi ^b  

^a ZHONGYUAN UNIVERSITY OF TECHNOLOGY   (China)

^b LIAOCHENG UNIVERSITY   (China)

Author keywords

Anharmonic frequency; Density functional calculations; Matrix effect; Nitric acid; Polarizable continuum model

Indexed keywords

EID: 33847152635     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.12.024     Document Type: Article

References (17)

1. Barnes A.J., Lasson E., and Nielsen C.J. J. Mol. Struct. 322 (1994) 165
2. McGraw G.E., Bernitt D.L., and Hisatsune I.C. J. Chem. Phys. 42 (1965) 237
3. Maki A.G., and Wells J.S. J. Mol. Spectrosc. 152 (1992) 69
4. Cheng B.-M., Lee J.-W., and Lee Y.-P. J. Phys. Chem. 95 (1991) 2814
5. Jabalameli A., Venkatraman R., Nowek A., and Sullivan R.H. Chem. Phys. Lett. 295 (1998) 135
6. Dimitrova Y. J. Mol. Struct. (Theochem.) 548 (2001) 113
7. Dimitrova Y. Spectrochim. Acta A 57 (2001) 2457
8. G. Liu, T. He, Unpublished results.
9. The performance of PCM in simulating the matrix infrared frequencies and the matrix-induced frequency shifts of the nine vibrational modes of the nitric acid molecule will be assessed by comparing the theoretical values with those corresponding experimental values.
10. 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, 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, Gaussian03, Revision D.01, Gaussian, Inc., Pittsburgh, PA, 2004.
11. Becke A.D. J. Chem. Phys. 98 (1993) 5648
12. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
13. Tomasi J., and Persico M. Chem. Rev. 94 (1994) 2027
14. Mennucci B., and Tomasi J. J. Chem. Phys. 106 (1997) 5151
15. Cancès E., Mennucci B., and Tomasi J. J. Chem. Phys. 107 (1997) 3032
16. Clabo D.A., Allen W.D., Remington R.B., Yamaguchi Y., and Schaefer III H.F. Chem. Phys. 123 (1988) 187
17. Miller W.H., Hernandez R., Handy N.C., Jayatilaka D., and Willets A. Chem. Phys. Lett. 172 (1990) 62