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- W4300130007 abstract "Abstract The nature of the CO 2 -nH 2 O interaction where n=1,2 and 3 is explored to evaluate the energetics of the CO 2 molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of CO 2 onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of CO 2 binding to an intact water cluster. We provide 3 lowest energy isomers of the CO 2 -water trimer not previously reported. We include a description of the bond lengths between the CO 2 and the water and include AIM critical points to identify the hydrogen bond interactions." @default.
- W4300130007 created "2022-10-03" @default.
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- W4300130007 date "2022-08-10" @default.
- W4300130007 modified "2023-10-18" @default.
- W4300130007 title "MP2 study of the absorption of CO2 onto the water monomer, dimer and trimer" @default.
- W4300130007 doi "https://doi.org/10.21203/rs.3.rs-1934214/v1" @default.
- W4300130007 hasPublicationYear "2022" @default.
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