Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/33614
- Ab initio properties and potential energy surface of the ground electronic state of BeHe⁺₂
Page, Alister J.;
Wilson, David J. D.;
von Nagy-Felsobuki , Ellak I.
- The University of Newcastle. Faculty of Science & Information Technology, School of Environmental and Life Sciences
- UCCSD(T) and IC-MRCI methods have been employed in conjunction with large contracted basis sets for He [5s, 4p, 3d, 2f] and Be [9s, 8p, 6d, 4f, 2g] to characterize the ground electronic state of BeHe⁺₂. For both UCCSD(T) and IC-MRCI wave functions, basis set superposition errors were included, with size-extensivity corrections included for IC-MRCI calculations. UCCSD(T) and IC-MRCI results are in agreement with predicted trends in geometry, vibration frequencies and potential well-depths. A 45-point potential energy surface was calculated using IC-MRCI from which a (4,4) Padé analytical function was constructed yielding an absolute error to the fit of the surface (x2)¹/² of 3.88 cm⁻¹.
- Chemical Physics Letters Vol. 429, Issue 1-3, p. 335-340
- Publisher Link
- Elsevier BV
UCCSD(T) and IC-MRCI methods;
potential energy surface
- Resource Type
- journal article