-
The potential energy curves (PECs) for the ground electronic state X4Σ-and five low-lying excited electronic states (a2Π, b2Δ, c2Σ-, d2Σ+, A4Π) of LiC have been calculated using the multiconfiguration reference configuration interaction method including Davidson correction (MRCI+Q). And PECs were fitted to analytical Murrell-Sorbie potential function to deduce the spectroscopic parameters of equilibrium bond length Re, rotation coupling constant ωe, anharmonic constant ωeχe, equilibrium rotation constant Be and vibration-rotation coupling constant αe. Those values were also compared with the other results currently available. By solving the radial Schrdinger equation of nuclear motion, the vibration levels, inertial rotation constant and six centrifugal distortion constants (Dν, Hν, Lν, Mν,Nν,and Oν) are reported for the first time.
[1] Luo D L, Meng D Q, Zhu Z H 2003 Acta Phys. Sin. 52 2438 (in Chinese) [罗德礼、蒙大桥、朱正和 2003 52 2438]
[2] Gao F, Yang C L, Zhang X Y 2007 Acta Phys. Sin. 56 2547 (in Chinese) [高 峰、杨传路、张晓燕 2007 56 2547]
[3] Liu Y F, Xu H J, Wu Y N, Sun J F, Cong S L, Han K L 2004 Acta Phys. Sin. 53 1749 (in Chinese) [刘玉芳、徐后菊、吴言宁、孙金锋、从书林、韩克利 2004 53 1749]
[4] Ricca A, Bauschlicher C W 1995 Chem.Phys.Lett. 244 32
[5] Ricca A, Bauschlicher C W 1995 Chem. Phys. Lett. 241 241
[6] Mavridis A, Harrison J F 1982 J. Phys. Chem. 86 1979
[7] Mavridis A, Harrison J F 1982 J. Am. Chem. Soc. 104 3827
[8] Boldyrev A I, Simons J, Schleyer R 1993 J. Chem. Phys. 99 8793
[9] Müller W, Flesch J, Meyer W 1984 J. Chem. Phys. 80 3297
[10] Machado F B C, Bravo R, Roberto-Neto O 1999 J. Mol. Stru. (Theochem) 464 7
[11] Li A Y, Wang Y B, Dou Y S, Wen Z Y 2007 Sci. Chin. Ser. B 37 318 (in Chinese) [李安阳、王育彬、豆育升、文振翼 2007 中国科学, B辑 37 318]
[12] Qian Q, Yang C L, Gao F, Zhang X Y 2007 Acta Phys. Sin. 56 4420 (in Chinese) [钱 琪、杨传路、高 峰、张晓燕 2007 56 4420]
[13] Bian W S, Liu C B, Werner H J 2000 Sci. Chin.Ser. B 30 473 (in Chinese) [边文生、刘成卜、Werner H J 2000 中国科学,B辑 30 473]
[14] Wang X Q, Yang C L, Su T, Wang M S 2009 ActaPhys. Sin. 58 6873 (in Chinese) [王新强、杨传路、苏 涛、王美山 2009 58 6873 ]
[15] Huang D H, Wang F H 2009 Acta Phys. Sin. 58 6091 (in Chinese) [黄多辉、王藩侯 2009 58 6091 ]
[16] Krishnan R, Binkley J S, Seeger R, Pople J A 1980 J. Chem. Phys. 72 650
[17] Neese F 2007 Version 2.6.35 February 2007 ORCA ——An ab initio, DFT and semiempircal SCF-MO package ——
[18] Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press) (in Chinese) [朱正和、俞华根 1997 分子结构与势能函数(北京:科学出版社)]
[19] Zhu J L, Ren T Q, Wang Q M 2009 Acta Phys. Sin. 58 1544 (in Chinese) [朱吉亮、任廷琦、王庆美 2009 58 1544]
[20] Linghu R F, Li J, Lü B, Xu M, Yang X D 2009 Acta Phys. Sin. 58 0185 (in Chinese) [令狐荣锋、李 劲、 吕 兵、徐 梅、杨向东 2009 58 0185]
[21] Xu G L, Lü W J, Xiao X H, Zhang X Z, Liu Y F, Zhu Z L, Sun J F 2008 Acta Phys. Sin. 57 7577 (in Chinese) [徐国亮、吕文静、肖小红、张现周、刘玉芳、朱遵略、孙金锋 2008 57 7577 ]
[22] Du Q, Wang L, Chen X H, Wang H Y, Gao T, Zhu Z H 2009 Acta Phys. Sin. 58 0178 (in Chinese) [杜 泉、王 玲、谌晓洪、王红艳、高 涛、朱正和 2009 58 0178]
[23] Le Roy R J 2007 'Level8.0: A Computer Program for Solving the Radial Schrdinger Equation for Bound and Quasibound Levels’, University of Waterloo Chemical Physics Research Report No. CP-663
-
[1] Luo D L, Meng D Q, Zhu Z H 2003 Acta Phys. Sin. 52 2438 (in Chinese) [罗德礼、蒙大桥、朱正和 2003 52 2438]
[2] Gao F, Yang C L, Zhang X Y 2007 Acta Phys. Sin. 56 2547 (in Chinese) [高 峰、杨传路、张晓燕 2007 56 2547]
[3] Liu Y F, Xu H J, Wu Y N, Sun J F, Cong S L, Han K L 2004 Acta Phys. Sin. 53 1749 (in Chinese) [刘玉芳、徐后菊、吴言宁、孙金锋、从书林、韩克利 2004 53 1749]
[4] Ricca A, Bauschlicher C W 1995 Chem.Phys.Lett. 244 32
[5] Ricca A, Bauschlicher C W 1995 Chem. Phys. Lett. 241 241
[6] Mavridis A, Harrison J F 1982 J. Phys. Chem. 86 1979
[7] Mavridis A, Harrison J F 1982 J. Am. Chem. Soc. 104 3827
[8] Boldyrev A I, Simons J, Schleyer R 1993 J. Chem. Phys. 99 8793
[9] Müller W, Flesch J, Meyer W 1984 J. Chem. Phys. 80 3297
[10] Machado F B C, Bravo R, Roberto-Neto O 1999 J. Mol. Stru. (Theochem) 464 7
[11] Li A Y, Wang Y B, Dou Y S, Wen Z Y 2007 Sci. Chin. Ser. B 37 318 (in Chinese) [李安阳、王育彬、豆育升、文振翼 2007 中国科学, B辑 37 318]
[12] Qian Q, Yang C L, Gao F, Zhang X Y 2007 Acta Phys. Sin. 56 4420 (in Chinese) [钱 琪、杨传路、高 峰、张晓燕 2007 56 4420]
[13] Bian W S, Liu C B, Werner H J 2000 Sci. Chin.Ser. B 30 473 (in Chinese) [边文生、刘成卜、Werner H J 2000 中国科学,B辑 30 473]
[14] Wang X Q, Yang C L, Su T, Wang M S 2009 ActaPhys. Sin. 58 6873 (in Chinese) [王新强、杨传路、苏 涛、王美山 2009 58 6873 ]
[15] Huang D H, Wang F H 2009 Acta Phys. Sin. 58 6091 (in Chinese) [黄多辉、王藩侯 2009 58 6091 ]
[16] Krishnan R, Binkley J S, Seeger R, Pople J A 1980 J. Chem. Phys. 72 650
[17] Neese F 2007 Version 2.6.35 February 2007 ORCA ——An ab initio, DFT and semiempircal SCF-MO package ——
[18] Zhu Z H, Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press) (in Chinese) [朱正和、俞华根 1997 分子结构与势能函数(北京:科学出版社)]
[19] Zhu J L, Ren T Q, Wang Q M 2009 Acta Phys. Sin. 58 1544 (in Chinese) [朱吉亮、任廷琦、王庆美 2009 58 1544]
[20] Linghu R F, Li J, Lü B, Xu M, Yang X D 2009 Acta Phys. Sin. 58 0185 (in Chinese) [令狐荣锋、李 劲、 吕 兵、徐 梅、杨向东 2009 58 0185]
[21] Xu G L, Lü W J, Xiao X H, Zhang X Z, Liu Y F, Zhu Z L, Sun J F 2008 Acta Phys. Sin. 57 7577 (in Chinese) [徐国亮、吕文静、肖小红、张现周、刘玉芳、朱遵略、孙金锋 2008 57 7577 ]
[22] Du Q, Wang L, Chen X H, Wang H Y, Gao T, Zhu Z H 2009 Acta Phys. Sin. 58 0178 (in Chinese) [杜 泉、王 玲、谌晓洪、王红艳、高 涛、朱正和 2009 58 0178]
[23] Le Roy R J 2007 'Level8.0: A Computer Program for Solving the Radial Schrdinger Equation for Bound and Quasibound Levels’, University of Waterloo Chemical Physics Research Report No. CP-663
Catalog
Metrics
- Abstract views: 9858
- PDF Downloads: 827
- Cited By: 0
下载:
