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231223s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21743
|2 doi
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|a pubmed24n0686.xml
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|a (DE-627)NLM205932754
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|a (NLM)21328405
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|a DE-627
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|c DE-627
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|a eng
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|a Mok, Daniel K W
|e verfasserin
|4 aut
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|a Franck-Condon simulation of the photoelectron spectrum of AsCl₂ and the photodetachment spectrum of AsCl ₂⁻ employing UCCSD(T)-F12a potential energy functions
|b IE and EA of AsCl₂
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 21.07.2011
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|a Date Revised 07.04.2011
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a The currently most reliable theoretical estimates of the adiabatic ionization energies (AIE(0)) from the X̃(2)B(1) state of AsCl(2) to the X̃(1)A(1) and ã(3)B(1) states of AsCl 2+, and the electron affinity (EA(0)) of AsCl(2) , including ΔZPE corrections, are calculated as 8.687(11), 11.320(23), and 1.845(12) eV, respectively (estimated uncertainties based on basis-set effects at the RCCSD(T) level). State-of-the-art ab initio calculations, which include RCCSD(T), CASSCF/MRCI, and explicitly correlated RHF/UCCSD(T)-F12x (x = a or b) calculations with basis sets of up to quintuple-zeta quality, have been carried out on the X̃(2)B(1) state of AsCl(2) , the X̃(1)A(1) , ã(3)B(1) , and Ã(1)B(1) states of AsCl 2+, and the X̃(1)A(1) state of AsCl 2-. Relativistic, core correlation and complete basis-set (CBS) effects have been considered. In addition, computed UCCSD(T)-F12a potential energy functions of relevant electronic states of AsCl(2) , AsCl (2)(+), and AsCl( 2)(-) were used to calculate Franck-Condon factors, which were then used to simulate the valence photoelectron spectrum of AsCl(2) and the photodetachment spectrum of AsCl (2)(-), both yet to be recorded. Lastly, we have also computed the AIE and EA values for NCl(2) , PCl(2) , and AsCl(2) at the G4 level and for SbCl(2) at the RCCSD(T)/CBS level. The trends in the AIE and EA values of the group V pnictogen dichlorides, PnCl(2) , where Pn = N, P, As, and Sb, were examined. The AIE and EA of PCl(2) were found to be smaller than those of AsCl(2) , contrary to the order expected from the IE values of P and As
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|a Journal Article
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|a Lee, Edmond P F
|e verfasserin
|4 aut
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|a Chau, Foo-Tim
|e verfasserin
|4 aut
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| 700 |
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|a Dyke, John M
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 8 vom: 01. Juni, Seite 1648-60
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:8
|g day:01
|g month:06
|g pages:1648-60
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|u http://dx.doi.org/10.1002/jcc.21743
|3 Volltext
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