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The potential energy curves (PECs) of X2+, A2 and B2+ low-lying electronic states of SiN radical are investigated using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach combining the full valence complete active space self-consistent field method. In the present calculations, the basis sets used are correlation-consistent basis sets, aug-cc-pV6Z. The PECs determined by the MRCI calculations are corrected for size-extensivity errors by means of the Davidson modification (MRCI +Q). To obtain more reliable results, effects of the core-valence correlation and relativistic correction on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCV5Z basis set The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation, and the correction is performed at the level of cc-pV5Z basis set. With these PECs, the spectroscopic parameters are determined. A comparison with the experimental data shows that the present spectroscopic parameters are more accurate than the previous calculations.
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Keywords:
- SiN /
- spectroscopic parameter /
- core-valence correlation correction /
- relativistic correction
[1] Elhanine M, Hanoune B, Guelachvili G, Amiot C 1992 J. Phys. II France 2 931
[2] Li P, Fan W Y 2003 Chem. Phys. Lett. 367 645
[3] Saito S, Endo Y, Hirota E 1983 J. Chem. Phys. 78 6447
[4] Jevons W 1913 Proc. R. Soc. A 89 187
[5] Jenč F 1968 Spectroc. Acta 24 259
[6] Linton C 1975 J. Mol. Spectrosc. 55 108
[7] Foster S C 1984 J. Mol. Spectrosc. 106 369
[8] Yamada C, Hirota E 1985 J. Chem. Phys. 82 2547
[9] Yamada C, Hirota E 1988 J. Chem. Phys. 88 46
[10] Foster S C 1989 J. Mol. Spectrosc. 137 430
[11] Naulin C, Costes M, Moudden Z, Ghanem N, Dorthe G 1993 Chem. Phys. Lett. 202 452
[12] Ito H, Suzuki K, Kondow T, Kuchitsu K 1993 Chem. Phys. Lett. 208 328
[13] Reddy R R, Ahammed Y N, Gopal K R, Azeem P A, Rao T V R 2000 J. Quant. Spectrosc. Ra. 66 501
[14] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol.4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
[15] Bruna P J, Dohmann H, Peyerimhoff S D 1984 Can. J. Phys. 62 1508
[16] Mller-Plathe F, Laaksonen L 1989 Chem. Phys. Lett. 160 175
[17] Chong D P 1994 Chem. Phys. Lett. 220 102
[18] Cai Z L, Martin J M L, François J P, Gijbels R 1996 Chem. Phys. Lett. 252 398
[19] Cai Z L, Martin J M L, François J P 1998 J. Mol. Spectrosc. 188 27
[20] Kalcher J 2002 Phys. Chem. Chem. Phys. 4 3311
[21] Kerkinesa I S K, Mavridisb A 2005 J. Chem. Phys. 123 124301
[22] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[23] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[24] Mourik T V, Wilson A K, Dunning T H 1999 Mol. Phys. 96 529
[25] Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 MOLPRO, version 2008.1, a package of ab initio programs
[26] Krogh J W, Lindh R, Malmqvist P Å, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4, Lund University
[27] Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[28] Sun J F, Wang J M, Shi D H 2011 Comput. Theor. Chem. 964 1
[29] Wang J M, Sun J F 2011 Acta Phys. Sin. 60 123103 (in Chinese) [王杰敏, 孙金锋 2011 60 123103]
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[1] Elhanine M, Hanoune B, Guelachvili G, Amiot C 1992 J. Phys. II France 2 931
[2] Li P, Fan W Y 2003 Chem. Phys. Lett. 367 645
[3] Saito S, Endo Y, Hirota E 1983 J. Chem. Phys. 78 6447
[4] Jevons W 1913 Proc. R. Soc. A 89 187
[5] Jenč F 1968 Spectroc. Acta 24 259
[6] Linton C 1975 J. Mol. Spectrosc. 55 108
[7] Foster S C 1984 J. Mol. Spectrosc. 106 369
[8] Yamada C, Hirota E 1985 J. Chem. Phys. 82 2547
[9] Yamada C, Hirota E 1988 J. Chem. Phys. 88 46
[10] Foster S C 1989 J. Mol. Spectrosc. 137 430
[11] Naulin C, Costes M, Moudden Z, Ghanem N, Dorthe G 1993 Chem. Phys. Lett. 202 452
[12] Ito H, Suzuki K, Kondow T, Kuchitsu K 1993 Chem. Phys. Lett. 208 328
[13] Reddy R R, Ahammed Y N, Gopal K R, Azeem P A, Rao T V R 2000 J. Quant. Spectrosc. Ra. 66 501
[14] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol.4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
[15] Bruna P J, Dohmann H, Peyerimhoff S D 1984 Can. J. Phys. 62 1508
[16] Mller-Plathe F, Laaksonen L 1989 Chem. Phys. Lett. 160 175
[17] Chong D P 1994 Chem. Phys. Lett. 220 102
[18] Cai Z L, Martin J M L, François J P, Gijbels R 1996 Chem. Phys. Lett. 252 398
[19] Cai Z L, Martin J M L, François J P 1998 J. Mol. Spectrosc. 188 27
[20] Kalcher J 2002 Phys. Chem. Chem. Phys. 4 3311
[21] Kerkinesa I S K, Mavridisb A 2005 J. Chem. Phys. 123 124301
[22] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[23] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[24] Mourik T V, Wilson A K, Dunning T H 1999 Mol. Phys. 96 529
[25] Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 MOLPRO, version 2008.1, a package of ab initio programs
[26] Krogh J W, Lindh R, Malmqvist P Å, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4, Lund University
[27] Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[28] Sun J F, Wang J M, Shi D H 2011 Comput. Theor. Chem. 964 1
[29] Wang J M, Sun J F 2011 Acta Phys. Sin. 60 123103 (in Chinese) [王杰敏, 孙金锋 2011 60 123103]
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