GlobalView

Showing items 1 - 15 of 20.

Add to Quick Collection   All 20 Results

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: 2009
Resource Type: journal article
Identifier: uon:7355
Description: The electronic and rovibrational structure of (¹A₁) NaH₂⁺ has been investigated using a relativistically-corrected, all-electron coupled-cluster with singles, doubles and perturbative triples (CCSD(T)... More
Reviewed: Reviewed
Date: 2009
Resource Type: journal article
Identifier: uon:7578
Description: The vibrational spectrum and structure of (²Σ⁺)He–MgH²⁺ has been investigated using relativistically-corrected UCCSD(T). Vibrational wave functions for low-lying l = 0 states were obtained numerically... More
Reviewed: Reviewed
Date: 2008
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/43528
Description: The ground states of HMHe⁺ (M = Li, Na, K) and HMHe²⁺ (M = Be, Mg, Ca) have been investigated using relativistically-corrected CCSD(T) and IC-MRCI. The HLiHe⁺, HBeHe²⁺, HNaHe⁺ and HMgHe²⁺ ions were fo... More
Reviewed: Reviewed
Date: 2008
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/43004
Description: Relativistically-corrected CCSD(T), IC-MRCI and IC-MRCI+ Q have been employed in an investigation of low-lying states of LiH₂, NaH₂ and KH₂. The lowest ²A₁ and ²∑⁻ states were found to be purely repul... 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: 2007
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33612
Description: An IC-MRCI ansatz has been used in conjunction with augmented quadruple-ζ basis sets to construct an 89-point potential energy surface of the ground electronic state of BeH²₂⁺. The equilibrium structu... More
Reviewed: Reviewed
Date: 2007
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33285
Description: Full configuration interaction (FCI) has been used in conjunction with the lithium [6s5p3d1f] (Iron, M. A.; et al. Mol. Phys. 2004, 101, 1345) and hydrogen aug-cc-pVTZ basis sets to construct an 83-po... 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:474
Description: Full 3N-6 optimization electronic structure calculations using the HF 6-31G(d)//HF 6-31G(d) and B3LYP 6-31G(d)//B3LYP 6-31G(d) levels of theory have been employed to determine the theoretical gas-phas... More
Reviewed: Reviewed
Date: 2004
Resource Type: journal article
Identifier: uon:2494
Description: The normal distribution of a range of elements in the brain tissue of healthy Wistar rats was established using sector field inductively coupled plasma mass spectrometry. A protocol was developed to d... More
Reviewed: Reviewed
Date: 2004
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33626
Description: Ab initio calculations of transition frequencies and line strengths have been calculated for the "forbidden" rotational spectrum and ν₂ fundamental ro-vibrational of the ¹A₁ state of He₂C²⁺. For the "... More
Reviewed: Reviewed
Date: 2004
Resource Type: journal article
Identifier: uon:1891
Description: The rate-limiting enzyme in catecholamine synthesis is tyrosine hydroxylase. It is phosphorylated at serine (Ser) residues Ser8, Ser19, Ser31 and Ser40 in vitro, in situ and in vivo. A range of protei... 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: 2003
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/33627
Description: The electrospray ionisation mass spectrometric (ESI MS) characterisation of potassium isopolyoxo-niobate and -tantalate solutions (at pH 11, 10⁻³ M), including the mixed Nb/Ta oxometalate system, prim... More
Reviewed: Reviewed