Ground and excited electronic state thermodynamics of aqueous carbon monoxide: A theoretical study

被引：6

作者：

D'Alessandro, M

Marinelli, F

D'Abramo, M

Aschi, M

Di Nola, A

Amadei, A

机构：

[1] Univ Roma Tor Vergata, Dipartimento Sci & Tecnol Chim, I-00133 Rome, Italy

[2] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy

[3] Univ Aquila, Dipartimento Chim Ingn Chim & Mat, I-67010 Coppito, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 12期

关键词：

D O I：

10.1063/1.1870832

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：6

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