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The role of atomic excited states of Au on N2O capture and activation: A multireference second-order perturbation theory study
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10.1063/1.3521269
/content/aip/journal/jcp/133/24/10.1063/1.3521269
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/24/10.1063/1.3521269
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Tables

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Table I.

Gold atomic energies calculated for the four lowest states with important catalytic activity in this work and the experimental values reported. Energies in kcal/mol.

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Table II.

Main parameters for N2O in its lowest states calculated at MRPT2 (10 in 12)/TZV theory level within the C ∞v and C s point groups and the valence electron configuration for every state.

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Table III.

Main parameters for Au + N2O (1Σ+), C s interactions obtained for three different N2O (1Σ+) approaches to neutral gold at MRPT2 (9 in 11) theory level.

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Table IV.

Main parameters for Au+ + N2O (1Σ+), C s interactions obtained for side-on and end-on N2O (1Σ+) approaches to gold cation at MRPT2 (8 in 11) theory level.

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Table V.

Main parameters for Au + N2O (1Σ+), C s interactions obtained for three different N2O (1Σ+) approaches to gold anion at MRPT2 (10 in 12) theory level.

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Table VI.

Summary of Auν + N2O (1Σ+), C s reactions with charge ν = □1, 0, +1, presenting N2O activation at MRPT2 level of theory using an active space (9 in 11), (8 in 11), and (10 in 12) for gold atom, cation and anion, respectively.

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/content/aip/journal/jcp/133/24/10.1063/1.3521269
2010-12-28
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The role of atomic excited states of Au on N2O capture and activation: A multireference second-order perturbation theory study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/24/10.1063/1.3521269
10.1063/1.3521269
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