GlobalView

Showing items 1 - 8 of 8.

Add to Quick Collection   All 8 Results

  • First
  • Previous
  • 1
  • Next
  • Last
Sort:
 Add All Items to Quick Collection
Date: 2010
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/931065
Description: The ground state potential energy surfaces (PESs) of MH2n+ (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) have been investigated using relativistically corrected, coupled-cluster (CC) and multi-reference confi... More
Reviewed: Reviewed
Date: 2007
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33613
Description: An IC-MRCI ansatz was employed with hydrogen and helium [5s,4p,3d,2f] and beryllium [9s,8p,6d,4f,2g] single-particle basis sets to characterise the ground electronic states of BeH2, HBeHe⁺ and BeHe²₂⁺... More
Reviewed: Reviewed
Date: 2006
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33614
Description: 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⁺... More
Reviewed: Reviewed
Date: 2006
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33623
Description: Multi-reference configuration interaction (MRCI) calculations have been employed to characterize the low-lying states of first-row transition metal dihelide dications, He₂TM²⁺ (TM = Sc–Cu). The most i... More
Reviewed: Reviewed
Date: 2005
Language: eng
Resource Type: journal article
Identifier: uon:653
Description: Potential energy and dipole moment surfaces of the (1)A' ground state of HeScH2+ have been calculated using both the internally contracted single and double excitation multireference configuration int... More
Reviewed: Reviewed
Date: 2003
Resource Type: journal article
Identifier: uon:2420
Description: Ab initio metods have been employed to investigate first row transition metal hydrides and helides of form: TMHⁿ⁺(where n=0–2) and TMHeⁿ⁺(where n=1–3), respectively. Multi-configurational SCF and IC-M... More
Reviewed: Reviewed
Date: 2002
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33288
Description: The electronic structure and molecular properties of doubly charged transition metal helides, HeX²⁺ (where X = Sc−Cu), have been investigated using the all-electron ROHF−UCCSD(T) method. Basis sets ha... More
Reviewed: Reviewed
Date: 2002
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33621
Description: The electronic structure and molecular properties of triply charged transition metal helides, HeTM³⁺ (where TM = Sc–Cu), have been investigated employing CCSD(T), MCSCF and MRCI methods. Dissociation ... More
Reviewed: Reviewed
  • First
  • Previous
  • 1
  • Next
  • Last