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2 2 π nb 2 4 π 2 4 σ2, denote that the 38-VE are in an arrangement which consist of five σ spinors, four π spinors, two nonbonding π spinors, four π (antibonding) spinors, and four σ spinors. σ and π labels are in relation to the Pd4 square plane.
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note
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The Δ Eint =Δ Epauli +Δ Eelstat +Δ Eorb, gives (in kcal/mol), -516.10=836.40-816.12-536.38, where %Δ Eorb / (Δ Eorb +Δ Velstat) =39.7% and %Δ Velstat / (Δ Eorb +Δ Velstat) =60.3%. See Refs. for further details.
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84
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77952371865
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Eint =Δ Epauli +Δ Velstat +Δ Eorb for the 1-1 interaction in the dimer 2, gives (in kcal/mol), 33.94=16.92+31.70-14.68. See Refs. for further details.
-
Δ Eint =Δ Epauli +Δ Velstat +Δ Eorb for the 1-1 interaction in the dimer 2, gives (in kcal/mol), 33.94=16.92+31.70-14.68. See Refs. for further details.
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85
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0031281598
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ADNDAT 0092-640X. 10.1006/adnd.1997.0751; 〈r〉 for 4 d3/2 =1.385 a.u., and 〈r〉 for 4 d5/2 =1.405 a.u. For 4d 〈r〉 =1.395 a.u.).
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L. Visscher and K. G. Dyall, At. Data Nucl. Data Tables ADNDAT 0092-640X 67, 207 (1997) 10.1006/adnd.1997.0751; 〈r〉 for 4 d3/2 =1.385 a.u., and 〈r〉 for 4 d5/2 =1.405 a.u. For 4d 〈r〉 =1.395 a.u.).
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