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The potential energy curves (PECs) of the PH (X3-, a1 and A3) are investigated by the highly accurate valence internally contracted multireference configuration interaction (MRCI) method and the MRCI method including the Davidson modification (+Q) in combination with the correlation-consistent basis sets, aug-cc-pV5Z. With these PECs obtained here, the spectroscopic parameters of three isotopologues, PH (X3-, a1 and A3), PD (X3-, a1 and A3) and PT (X3-, a1 and A3), are determined. These parameters are compared in detail with those previously reported in the literature, and agreement is found between the present results and the experimental data. The values of vibrational level G(), inertial rotation constant B and centrifugal distortion constant B for the first 12 vibrational levels of PH (X3 -), PD (X3 -) and PT (X3 -), are calculated when the rotational quantum number J equals zero, which are in agreement with the available measurements. Comparison with the available experimental data shows that the present molecular constants are accurate.
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Keywords:
- potential energy curve /
- Davidson modification /
- spectroscopic parameter /
- molecular constant
[1] Theme L R, Anicich V G, Prasad S S, Huntress W T 1984 Astrophys. J. 280 139
[2] Bruna P J, Hirsch G, Peyerimhoff S D 1981 Mol. Phys. 42 875
[3] Park J K, Sun H 1992 Chem. Phys. Lett. 195 469
[4] Nguyen C, Stefano G D, Lenzi M, Margani A,Mele A 1978 Chem. Phys. Lett. 57 207
[5] Legay F 1960 Can. J. Phys. 38 797
[6] Rostas J, Cossart D, Bastien J R 1974 Can. J. Phys. 52 1274
[7] Davies P B, Russell D K, Thrush B A 1975 Chem. Phys. Lett. 36 280
[8] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol.4) (New York: Van Nostrand Reinhold)
[9] Goto M, Saito S 1993 Chem. Phys. Lett. 211 443
[10] Ohashi N 1984 J. Mol. Spectrosc. 103 337
[11] Ram R S, Bernath P F 1987 J. Mol. Spectrosc. 122 275
[12] Ram R S, Bernath P F 1996 J. Mol. Spectrosc. 176 329
[13] Beutel M, Setzer K D, Shestakov O, Fink E H 1996 Chem. Phys. Lett. 249 183
[14] Hiromichi U, Hakuta K 1981 J. Chem. Phys. 74 4326
[15] Cade P E, Huo W M 1967 J. Chem. Phys. 47 649
[16] Meyer W, Rosmus P 1975 J. Chem. Phys. 63 2356
[17] Dunning T H 1989 J. Chem. Phys. 90 1007
[18] Balasubramanian K, Chung Y S, Glaunsinger W S 1993 J. Chem. Phys. 98 8859
[19] Woon D E, Dunning T H 1993 J. Chem. Phys. 99 1914
[20] Peterson K A, Kendall R A, Dunning T H 1993 J. Chem. Phys. 99 1930
[21] Peterson K A, Woon D E, Dunning T H 1994 J. Chem. Phys. 100 7410
[22] Fitzpatrick J A J, Chekhlov O V, Morgan D R, Burrows R W, Western C M 2002 Phys. Chem. Chem. Phys. 4 1114
[23] Hirata S, Yanai T, de Jong W A, Nakajima T, Hirao K 2004 J. Chem. Phys. 120 329
[24] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[25] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[26] Dunning T H 1989 J. Chem. Phys. 90 1007
[27] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[28] Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[29] Wang X Q, Yang C L, Su T, Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese) [王新强, 杨传路, 苏涛, 王美山 2009 58 6873]
[30] Zhang X N, Shi D H, Sun J F, Zhu Z L 2010 Chin. Phys. B 19 013501
[31] Liu H, Xing W, Shi D H, Zhu Z L, Sun J F 2011 Acta Phys. Sin. 60 043102 (in Chinese) [刘慧, 邢伟, 施德恒, 朱遵略, 孙金锋 2009 60 043102]
[32] Liu H, Shi D H, Sun J F, Zhu Z L 2011 Acta Phys. Sin. 60 063101 (in Chinese) [刘慧, 施德恒, 孙金铎, 朱遵略 2011 60 063101]
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[1] Theme L R, Anicich V G, Prasad S S, Huntress W T 1984 Astrophys. J. 280 139
[2] Bruna P J, Hirsch G, Peyerimhoff S D 1981 Mol. Phys. 42 875
[3] Park J K, Sun H 1992 Chem. Phys. Lett. 195 469
[4] Nguyen C, Stefano G D, Lenzi M, Margani A,Mele A 1978 Chem. Phys. Lett. 57 207
[5] Legay F 1960 Can. J. Phys. 38 797
[6] Rostas J, Cossart D, Bastien J R 1974 Can. J. Phys. 52 1274
[7] Davies P B, Russell D K, Thrush B A 1975 Chem. Phys. Lett. 36 280
[8] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol.4) (New York: Van Nostrand Reinhold)
[9] Goto M, Saito S 1993 Chem. Phys. Lett. 211 443
[10] Ohashi N 1984 J. Mol. Spectrosc. 103 337
[11] Ram R S, Bernath P F 1987 J. Mol. Spectrosc. 122 275
[12] Ram R S, Bernath P F 1996 J. Mol. Spectrosc. 176 329
[13] Beutel M, Setzer K D, Shestakov O, Fink E H 1996 Chem. Phys. Lett. 249 183
[14] Hiromichi U, Hakuta K 1981 J. Chem. Phys. 74 4326
[15] Cade P E, Huo W M 1967 J. Chem. Phys. 47 649
[16] Meyer W, Rosmus P 1975 J. Chem. Phys. 63 2356
[17] Dunning T H 1989 J. Chem. Phys. 90 1007
[18] Balasubramanian K, Chung Y S, Glaunsinger W S 1993 J. Chem. Phys. 98 8859
[19] Woon D E, Dunning T H 1993 J. Chem. Phys. 99 1914
[20] Peterson K A, Kendall R A, Dunning T H 1993 J. Chem. Phys. 99 1930
[21] Peterson K A, Woon D E, Dunning T H 1994 J. Chem. Phys. 100 7410
[22] Fitzpatrick J A J, Chekhlov O V, Morgan D R, Burrows R W, Western C M 2002 Phys. Chem. Chem. Phys. 4 1114
[23] Hirata S, Yanai T, de Jong W A, Nakajima T, Hirao K 2004 J. Chem. Phys. 120 329
[24] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[25] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[26] Dunning T H 1989 J. Chem. Phys. 90 1007
[27] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[28] Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[29] Wang X Q, Yang C L, Su T, Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese) [王新强, 杨传路, 苏涛, 王美山 2009 58 6873]
[30] Zhang X N, Shi D H, Sun J F, Zhu Z L 2010 Chin. Phys. B 19 013501
[31] Liu H, Xing W, Shi D H, Zhu Z L, Sun J F 2011 Acta Phys. Sin. 60 043102 (in Chinese) [刘慧, 邢伟, 施德恒, 朱遵略, 孙金锋 2009 60 043102]
[32] Liu H, Shi D H, Sun J F, Zhu Z L 2011 Acta Phys. Sin. 60 063101 (in Chinese) [刘慧, 施德恒, 孙金铎, 朱遵略 2011 60 063101]
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