On the Photoabsorption Spectroscopy of Water

Journal of Physical Chemistry A

Volumn 104, Issue 1, 2000, Pages 45-52

  Bursulaya, Badry D ^a,b   Jeon, Jonggu ^a   Yang, Chia Ning ^a   Kim, Hyung J ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0007660839     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992582g     Document Type: Article

References (63)

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52. 0 estimations are based on a 1 ns trajectory in AW and a 500 ps trajectory in SCW3. Ensemble averages of other quantities in AW are computed with a 500 ps trajectory.
53. The coupling elements in the IMCI matrix (eq 8) are inversely propotional to the third power of the imermolecular separation.
54. (a) We believe that the Rydbergization effect is reflected, to some degree, in the TAB/10D parametrization through the reduction of excited-state dipole moments, compared with the ab initio results,
55. (b) The Rydbergization effect can be, in principle, incorporated explicitly into the simulations by the state-dependent Lennard-Jones interactions, so that the repulsion increases as water becomes more highly excited.
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