Ground and excited electronic state thermodynamics of aqueous carbon monoxide: a theoretical study.
نویسندگان
چکیده
By using the quasi Gaussian entropy theory in combination with molecular dynamics simulations and the perturbed matrix method, we investigate the ground and excited state thermodynamics of aqueous carbon monoxide. Results show that the model used is rather accurate and provides a great detail in the description of the excitation thermodynamics.
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عنوان ژورنال:
- The Journal of chemical physics
دوره 122 12 شماره
صفحات -
تاریخ انتشار 2005