Initial Adsorption Heat and Interaction Energy of Four Linear Molecules in Zeolites A.

Delaval, Yves; Lara, E. Cohen de; Tai, Nguyen-Tan

doi:10.1016/s0167-2991(08)61968-0

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“…The energy value that is calculated using the basis set 6-31G(d,p) for the case of CO 2 is lower than the experimental value. However, it essentially follows the trend expected from the experimental studies. , The use of basis set 3-21G(d,p) gives better interaction energy values, which are comparable to the experimental energy values.…”

Section: Resultssupporting

confidence: 81%

Critical Study of Local Reactivity Descriptors for Weak Interactions: Qualitative and Quantitative Analysis of Adsorption of Molecules in the Zeolite Lattice

2000

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In the work described in this paper we have studied the adsorption of gaseous molecules inside the zeolite lattice using recently developed different reactivity descriptors. In particular, we have used Fukui functionbased descriptors and local hard-soft acid-base (HSAB) principle for a quantitative and qualitative analysis. This represents the first case in which local HSAB principle has been used for quantitative description of weak adsorption cases.

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Section: Resultssupporting

confidence: 81%