Ab initio properties and potential energy surface of the ground electronic state of BeHe2
作者： Alister J. Page , David J.D. Wilson , Ellak I. von Nagy-Felsobuki
DOI: 10.1016/J.CPLETT.2006.08.017
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摘要: Abstract UCCSD(T) and IC-MRCI methods have been employed in conjunction with large contracted basis sets for He [5s, 4p, 3d, 2f] Be [9s, 8p, 6d, 4f, 2g] to characterize the ground electronic state of BeHe 2 + . For both wave functions, set superposition errors were included, size-extensivity corrections included calculations. results are agreement predicted trends geometry, vibration frequencies potential well-depths. A 45-point energy surface was calculated using from which a (4,4) Pade analytical function constructed yielding an absolute error fit (χ2)1/2 3.88 cm−1.
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sci-hub.se 参考文章(37)
S.W. Harrison, L.J. Massa, P. Solomon, Ion-induced dipole clusters: Be2+He2 Chemical Physics Letters. ,vol. 16, pp. 57- 59 ,(1972) , 10.1016/0009-2614(72)80457-3
S. W. Harrison, L. J. Massa, P. Solomon, He–Be2+ interaction energy at small internuclear distances The Journal of Chemical Physics. ,vol. 59, pp. 263- 266 ,(1973) , 10.1063/1.1679802
J. E. Sansonetti, W. C. Martin, Handbook of Basic Atomic Spectroscopic Data Journal of Physical and Chemical Reference Data. ,vol. 34, pp. 1559- 2259 ,(2005) , 10.1063/1.1800011
Stephen T. Grice, Peter W. Harland, John A. Harrison, Robert G.A.R. Maclagan, Richard W. Simpson, Experimental measurements and theoretical calculations of the mobility of the N+ ion in helium International Journal of Mass Spectrometry and Ion Processes. ,vol. 107, pp. 215- 224 ,(1991) , 10.1016/0168-1176(91)80060-Z
Ulrich Kleinekathöfer, Ground state potentials for alkaline-earth–helium diatoms calculated by the surface integral method Chemical Physics Letters. ,vol. 324, pp. 403- 410 ,(2000) , 10.1016/S0009-2614(00)00610-2
U. Kleinekathöfer, M. Lewerenz, M. Mladenović, Long Range Binding in Alkali-Helium Pairs Physical Review Letters. ,vol. 83, pp. 4717- 4720 ,(1999) , 10.1103/PHYSREVLETT.83.4717
Sudarko, J. M. Hughes, E. I. von Nagy-Felsobuki, Ro-vibrational Transition Energies and Absorption Intensities of the 1A1 States of H2O, He2O2+ and He2S2+ Australian Journal of Physics. ,vol. 53, pp. 665- 688 ,(2000) , 10.1071/PH00027
Jan M. L. Martin, Mark A. Iron, Mikhal Oren, Alkali and alkaline earth metal compounds: core-valence basis sets and importance of subvalence correlation Molecular Physics. ,vol. 101, pp. 1345- 1361 ,(2003) , 10.1080/0026897031000094498
David J. D. Wilson, Ellak I. Von Nagy-Felsobuki *, Ab initio vibrational spectra and structure of the ground state of HeScH2 Molecular Physics. ,vol. 103, pp. 507- 520 ,(2005) , 10.1080/00268970512331317363
Xinping Bu, Chongli Zhong, A.F Jalbout, Ab initio studies of MHen+(M=Be, Mg; n=1–4) complexes Chemical Physics Letters. ,vol. 387, pp. 410- 414 ,(2004) , 10.1016/J.CPLETT.2004.02.062