Decay dynamics of the predissociating high Rydberg states of NO

Journal of Physical Chemistry A

Volumn 102, Issue 47, 1998, Pages 9507-9517

  Remacle, F ^a,c   Vrakking, Marc J J ^b  

^a UNIVERSITY OF LIÈGE   (Belgium)

^b FOM INSTITUTE AMOLF   (Netherlands)

^c FNRS   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0007121119     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982053x     Document Type: Article

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98. 97 and with ab initio unpublished computations of Dr. D. Dehareng who reported to us a value of 0.1176 au for a CASSCF computation (CAS (10,10)/cc-pVQZ) with (1σ*, 4π*) for the virtual orbitals and 0.1069 for the same level of CASSCF computation but with (3σ*, 2π*) for the virtual orbitals. For comparison, the RHF/6-31G** value is 0.2734 au.
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