Ab initio study of ground state MH2, HMHe+ and MHe22+, M = Mg, Ca
作者： Alister J. Page , Ellak I. von Nagy-Felsobuki
DOI: 10.1039/B710310G
关键词:
摘要: The ground states of MH2, HMHe+ and MHe22+ (M = Mg, Ca) have been investigated using relativistically-corrected CCSD(T), IC-MRCI IC-MRCI+Q, in conjunction with ANO-RCC (Mg, aug-cc-pVQZ (H, He) basis sets. all magnesium species are predicted to be linear, agreement trends. Conversely, HCaHe+ CaHe22+ were determined quasi-linear species, linear-inversion barriers ca. 115 3 cm−1, respectively. For CaH2, a stationary point on the molecular potential energy surface corresponding non-linear equilibrium structure was not observed. Trends bonding, dissociative well-depths spectroscopic constants for these considered regards isoelectronic isovalent reasoning. These trends consistent helium hydrogen forming electrostatic covalent bonds metal ion,
harvard.edu
rsc.org
sci-hub.se 参考文章(53)
Joel F. Liebman, Arthur Greenberg, From atoms to polymers : isoelectronic analogies VCH Publishers. ,(1989)
Gerrit C. Groenenboom, N. Balakrishnan, The He–CaH ([sup 2]Σ[sup +]) interaction. I. Three-dimensional ab initio potential energy surface The Journal of Chemical Physics. ,vol. 118, pp. 7380- 7385 ,(2003) , 10.1063/1.1562946
Harry Partridge, Charles W. Bauschlicher, Stephen R. Langhoff, Theoretical study of metal ions bound to He, Ne, and Ar The Journal of Physical Chemistry. ,vol. 96, pp. 5350- 5355 ,(1992) , 10.1021/J100192A032
Hui Li, Daiqian Xie, Hua Guo, An ab initio potential energy surface and vibrational states of MgH2(1 1A Journal of Chemical Physics. ,vol. 121, pp. 4156- 4163 ,(2004) , 10.1063/1.1777215
Noble gas and high temperature chemistry Noble gas and high temperature chemistry. ,(1990) , 10.1007/3-540-52124-0
Katherine L. Burns, D. Bellert, Allen W.-K. Leung, W. H. Breckenridge, M+/Rg bonding: The effects of M+ permanent quadrupole moments (M+= atomic metal ion; Rg=rare gas atom) Journal of Chemical Physics. ,vol. 114, pp. 7877- 7885 ,(2001) , 10.1063/1.1361250
A. Shayesteh, D. R. T. Appadoo, I. Gordon, P. F. Bernath, The vibration-rotation emission spectrum of MgH2 Journal of Chemical Physics. ,vol. 119, pp. 7785- 7788 ,(2003) , 10.1063/1.1609973
Alister J. Page, David J.D. Wilson, Ellak I. von Nagy-Felsobuki, Ab initio properties and potential energy surface of the ground electronic state of BeHe2 Chemical Physics Letters. ,vol. 429, pp. 335- 340 ,(2006) , 10.1016/J.CPLETT.2006.08.017
Alister J. Page, David J.D. Wilson, Ellak I. von Nagy-Felsobuki, Ab initio calculations of the electronic structure of the ground states of HBeHe+ and BeHe22+ Chemical Physics Letters. ,vol. 442, pp. 194- 200 ,(2007) , 10.1016/J.CPLETT.2007.05.075
C. Reyle, R.- D. Scholz, M. Schultheis, A. C. Robin, M. Irwin, Optical spectroscopy of high proper motion stars: new M dwarfs within 10 pc and the closest pair of subdwarfs Monthly Notices of the Royal Astronomical Society. ,vol. 373, pp. 705- 714 ,(2006) , 10.1111/J.1365-2966.2006.11051.X