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Volumn 110, Issue 4, 2006, Pages 1438-1454

Nonadiabatic trajectory studies of naI(H 2O) n photodissociation dynamics

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM TRANSITIONS; SEMIEMPIRICAL VALENCE-BOND APPROACH; SOLUTE-SOLVENT INTERACTION;

EID: 32544446331     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054692v     Document Type: Article
Times cited : (15)

References (111)
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    • Calculations using the Multi-Reference singly and doubly excited Configuration Interaction method with a double-ζ basis set (MRCI/DZ) and a relaxed water geometry were performed with the MOLPRO package. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, version 2002.6, with contributions from R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, O. Hetzer, T. Korona, R. Lindh, A. W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schatz, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson. An augmented correlation-consistent double-ζ aug-cc-pVDZ basis set was used for hydrogen and oxygen (Dunning, T. H., Jr. J. Chem. Phys. 1998, 90, 1007.
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    • note
    • Alternative methods have been reported to account for quantum decoherence [see ref 50]. We employ the original trajectory swarm methodology, in the present work, for simplicity.
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