Please wait a minute...
Chin. Phys. B, 2010, Vol. 19(5): 053401    DOI: 10.1088/1674-1056/19/5/053401
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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
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.
Keywords:  dissociation energy      spectroscopic parameter      vibrational level      inertial rotation constant  
Received:  15 September 2009      Revised:  30 November 2009      Accepted manuscript online: 
PACS:  33.20.Tp (Vibrational analysis)  
  31.15.E-  
  31.15.vn (Electron correlation calculations for diatomic molecules)  
  31.50.-x (Potential energy surfaces)  
  33.20.Sn (Rotational analysis)  
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

[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
[1] Spectroscopic study of B2Σ+–X1 2Π1/2 transition of electron electric dipole moment candidate PbF
Ben Chen(陈犇), Yi-Ni Chen(陈旖旎), Jia-Nuan Pan(潘佳煖), Jian-Ping Yin(印建平), and Hai-Ling Wang(汪海玲). Chin. Phys. B, 2022, 31(9): 093301.
[2] Low-lying electronic states of CuN calculated by MRCI method
Shu-Dong Zhang(张树东), Chao Liu(刘超). Chin. Phys. B, 2016, 25(10): 103103.
[3] Atomic-scale simulations of material behaviors and tribology properties for BCC metal film
H D Aristizabal, P A Parra, P López, E Restrepo-Parra. Chin. Phys. B, 2016, 25(1): 010204.
[4] Accurate spectroscopic constants of the lowest two electronic states in S2 molecule with explicitly correlated method
Changli Wei(魏长立), Xiaomei Zhang(张晓美), Dajun Ding(丁大军), Bing Yan(闫冰). Chin. Phys. B, 2016, 25(1): 013102.
[5] Accurate calculation of the potential energy curve and spectroscopic parameters of X2Σ+ state of 12Mg1H
Wu Dong-Lan (伍冬兰), Tan Bin (谭彬), Xie An-Dong (谢安东), Yan Bing (闫冰), Ding Da-Jun (丁大军). Chin. Phys. B, 2015, 24(4): 043401.
[6] Accurate ab initio-based analytical potential energy function for S21Δg) via extrapolation to the complete basis set limit
Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田), Song Yu-Zhi (宋玉志). Chin. Phys. B, 2015, 24(1): 013101.
[7] Potential energy curves and spectroscopic properties of X2Σ+ and A2Π states of 13C14N
Liao Jian-Wen (廖建文), Yang Chuan-Lu (杨传路). Chin. Phys. B, 2014, 23(7): 073401.
[8] Theoretical studies on a series of nitroaliphatic energetic compounds
Zeng Hui (曾晖), Zhao Jun (赵俊). Chin. Phys. B, 2014, 23(6): 063103.
[9] Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule
Wang Jie-Min (王杰敏), Liu Qiang (刘强). Chin. Phys. B, 2013, 22(9): 093102.
[10] Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids
Zeng Hui (曾晖), Zhao Jun (赵俊), Xiao Xun (肖循). Chin. Phys. B, 2013, 22(2): 023301.
[11] Potential energy curve study on the 3Π electronic states of GaX (X=F, Cl, and Br) molecules
Cao Yun-Bin (曹云斌), Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Ma Xiao-Guang (马晓光). Chin. Phys. B, 2013, 22(12): 123401.
[12] An ab initio investigation of the low-lying electronic states of BeH
Dong Yan-Ran (董嫣然), Zhang Shu-Dong (张树东), Hou Sheng-Wei (侯圣伟), Cheng Qi-Yuan (程起元 ). Chin. Phys. B, 2012, 21(8): 083104.
[13] Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule
Wang Jie-Min(王杰敏), Feng Heng-Qiang(冯恒强), Sun Jin-Feng(孙金锋), and Shi De-Heng(施德恒) . Chin. Phys. B, 2012, 21(2): 023102.
[14] Spectroscopic investigations on NO$^{ + }$($X^{1}\varSigma ^{ + }$, $a^{3}\varSigma ^{ + }$, $A^{1}\varPi$) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions #br#
Zhang Jin-Ping (张金平), Cheng Xin-Lu (程新路), Zhang Hong (张红), Yang Xiang-Dong (杨向东). Chin. Phys. B, 2011, 20(6): 060401.
[15] MRCI study of spectroscopic and molecular properties of X1$\varSigma$g+ and A1$\varPi$u electronic states of the C2 radical
Zhang Xiao-Niu(张小妞), Shi De-Heng(施德恒), Sun Jin-Feng(孙金锋), and Zhu Zun-Lue(朱遵略) . Chin. Phys. B, 2011, 20(4): 043105.
No Suggested Reading articles found!