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Study on spectroscopic parameters and molecular constants of HCl(X1∑+) molecule by using multireference configuration interaction approach |
Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒)†, Zhang Jin-Ping(张金平), Zhu Zun-Lüe(朱遵略), and Sun Jin-Feng(孙金锋) |
College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China |
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Abstract Equilibrium internuclear separations, harmonic frequencies and potential energy curves (PECs) of HCl($X^{1}\Sigma ^{ + })$ molecule are investigated by using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. The PECs are all fitted to the Murrell--Sorbie function, and they are used to accurately derive the spectroscopic parameters ($D_{\rm e}$, $D_{0}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e})$. Compared with the available measurements, the PEC obtained at the basis set, aug-cc-pV5Z, is selected to investigate the vibrational manifolds. The constants $D_{0}$, $D_{\rm e}$, $R_{\rm e}$, $\omega_{\rm e}$, $\omega_{\rm e}\chi_{\rm e}$, $\alpha_{\rm e}$ and $B_{\rm e}$ at this basis set are 4.4006 eV, 4.5845 eV, 0.12757 nm, 2993.33 cm$^{ - 1}$, 52.6273 cm$^{ - 1}$, 0.2981 cm$^{ - 1}$ and 10.5841 cm$^{ - 1}$, respectively, which almost perfectly conform to the available experimental results. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, by numerically solving the radial Schr?dinger equation of nuclear motion in the adiabatic approximation, a total of 21 vibrational levels are predicted. Complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are reproduced, which are in excellent agreement with the available Rydberg--Klein--Rees data. Most of these theoretical vibrational manifolds are reported for the first time to the best of our knowledge.
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Received: 15 September 2009
Revised: 30 November 2009
Accepted manuscript online:
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PACS:
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33.20.Tp
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(Vibrational analysis)
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31.15.E-
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31.15.vn
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(Electron correlation calculations for diatomic molecules)
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31.50.-x
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(Potential energy surfaces)
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33.20.Sn
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(Rotational analysis)
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Fund: Project supported by the National
Natural Science Foundation of China (Grant No. 10874064), and the
Program for Science and Technology Innovation Talents in
Universities of Henan Province, China (Grant No. 2008HASTIT008). |
Cite this article:
Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒), Zhang Jin-Ping(张金平), Zhu Zun-Lüe(朱遵略), and Sun Jin-Feng(孙金锋) Study on spectroscopic parameters and molecular constants of HCl(X1∑+) molecule by using multireference configuration interaction approach 2010 Chin. Phys. B 19 053401
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[1] |
Guelachvili G, Birk M, Bord\'{e C J, Brault J W, Brown L R, Carli B, Cole A R H, Evenson K M, Fayt A, Hausamann D, Johns J W C, Kauppinen J, Kou Q, Maki A G, Rao K N, Toth R A, Urban W, Valentin A, Verg\`{es J, Wagner G, Wappelhorst M H, Wells J S, Winnewisser B P and Winnewisser M 1996 IUPAC Pure Appl. Chem. 68 193
|
[2] |
Cazzoli G and Puzzarini C 2006 J. Mol. Spectrosc. 226 161
|
[3] |
Weisstein E W and Serabyn E 1996 Icarus 123 23
|
[4] |
Farmer C B, Carli B, Bonetti A, Carlotti M, Dinelli B M, Fast H, Evans W F J, Louisinard N, Alamichel C, Mankin W, Coffey M, Nolt I G, Murcray D G, Goldman A, Stokes G M, Johnson D W, Traub W A, Chance K V, Zander R, Roland G and Delbouille L 1990 J. Atmos. Chem. 10 237
|
[5] |
Benedict W S, Connes J, Connes P and Kaplan L D 1967 Astrophys. J. 147 1230
|
[6] |
Ridgway S T, Carbon D F, Hall D N B and Jewel J 1984 Astrophys. J. Suppl. 54 177
|
[7] |
Burrus C A, Gordy W, Benjamin B and Livingston R 1955 Phys. Rev. 97 1661
|
[8] |
Cowan M and Gordy W 1958 Phys. Rev. 111 209
|
[9] |
Jones G and Gordy W 1964 Phys. Rev. 136 A1229
|
[10] |
D e Lucia F C, Helminger P and Gordy W 1971 Phys. Rev. A 3 1849
|
[11] |
Nolt I G, Radostitz J V, Dilonardo G, Evenson K M, Jennings D A, Leopold K R, Vanek M D, Zink L R, Hinz A and Chance K V 1987 J. Mol. Spectrosc. 125 274
|
[12] |
Parekunnel T, Hirao T, Le Roy R J and Bernath P F 1999 J. Mol. Spectrosc. 195 185
|
[13] |
Martin J D D and Hepburn J W 1998 J. Chem. Phys. 109 8139
|
[14] |
Yencha A J, King G C, Lopes M C A, Bozek J D and Berrah N 1999 Chem. Phys. Lett. 315 37
|
[15] |
LeBlanc R B, White J B and Bernath P F 1994 J. Mol. Spectrosc. 164 574
|
[16] |
Cade P E and Huo W M 1967 J. Chem. Phys. 47 649
|
[17] |
Meyer W and Rosmus P 1975 J. Chem. Phys. 63 2356
|
[18] |
Bonifacic V and Huzinaga S 1975 Chem. Phys. Lett. 36 573
|
[19] |
Hirst D M and Guest M F 1980 Mol. Phys. 41 1483
|
[20] |
Werner H J and Rosmus P 1980 J. Chem. Phys. 73 2319
|
[21] |
Bettendorff M, Peyerimhoff S D and Buenker R J 1982 Chem. Phys. 66 261
|
[22] |
Wright J S and Buenker R J 1985 J. Chem. Phys. 83 4059
|
[23] |
Barclay V J and Wright J S 1988 Chem. Phys. 121 381
|
[24] |
Woon D E and Dunning T H 1993 J. Chem. Phys. 99 1914
|
[25] |
Hirata S, Yanai T, de Jong W A, Nakajima T and Hirao K 2004 J. Chem. Phys. 120 3297
|
[26] |
Ramachandran B 2006 J. Phys. Chem. A 110 396
|
[27] |
Haiduke R L A, Comar M and da Silva A B F 2006 Chem. Phys. 331 173
|
[28] |
Hirata S, Yanai T, Harrison R J, Kamiya M and Fan P D 2007 J. Chem. Phys. 126 024104
|
[29] |
Klaus Th, Belov S P and Winnewisser G 1998 J. Mol. Spectrosc. 187 109
|
[30] |
Clayton C M, Merdes D W, Pl\'{\hiva J, McCubbin T K and Tipping R H 1983 J. Mol. Spectrosc. 98 168
|
[31] |
Guelachvili G, Niay P and Bernage P 1981 J. Mol. Spectrosc. 85 271
|
[32] |
Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure, Vol.4, Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) p290
|
[33] |
Rank D H, Rao B S and Wiggins T A 1965 J. Mol. Spectrosc. 17 122
|
[34] |
Michel M, Korolkov M V and Weitzel K-M 2002 Phys. Chem. Chem. Phys. 4 4083
|
[35] |
Werner H-J and Knowles P J 1988 J. Chem. Phys. 89 5803
|
[36] |
Knowles P J and Werner H-J 1988 Chem. Phys. Lett. 145 514
|
[37] |
Peterson K A, Woon D E and Dunning T H 1994 J. Chem. Phys. 100 7410
|
[38] |
Peterson K A, Kendall R A and Dunning T H 1993 J. Chem. Phys. 99 1930
|
[39] |
Dunning T H 1989 J. Chem. Phys. 90 1007
|
[40] |
Gonz\'{alez J L M Q and Thompson D 1997 Comput. Phys. 11 514
|
[41] |
Werner H J, Knowles P J, Lindh R, Manby F R, Sch\"{Utz 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, K\"{oppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pfl\"{Uger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M and Wolf A 2008 MOLPRO, version 2008.1, a package of ab initio programs
|
[42] |
Shi D H, Zhang J P, Sun J F, Zhu Z L, Yu B H and Liu Y F 2008 J. Mol. Struct. ( Theochem) 851 30
|
[43] |
Shi D H, Zhang J P, Liu Y F, Sun J F and Zhu Z L 2009 Int. J. Quantum. Chem. 109 1159
|
[44] |
Shi D H, Chen Z Y, Zhang J P, Sun J F, Liu Y F and Zhu Z L 2009 J. Mol. Struct. ( Theochem) 904 98
|
[45] |
Shi D H, Sun J F, Zhu Z L, Ma H, Liu Y F and Zhu Z H 2007 Int. J. Quantum. Chem. 107 1856
|
[46] |
Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L, Ma H and Yang X D 2008 Chin. Phys. B 17 3678
|
[47] |
Murrell J N, Carter S, Farantos S C, Huxley P and Varandas J C 1984 Molecular Potential Energy Functions (Chichester: John Wiley {\& Sons) p9
|
[48] |
Shi D H, Zhang J P, Sun J F, Liu Y F and Zhu Z L 2009 Acta Phys. Sin. 58 2369 (in Chinese)
|
[49] |
Coxon J A and Hajigeorgiou P G 2000 J. Mol. Spectrosc. 203 49
|
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