An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid

Jena, N. R.; Mishra, Pankaj

doi:10.1007/s00214-005-0660-1

Cited by 33 publications

(47 citation statements)

References 35 publications

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“…As a result, 1a structure becomes the only one stable at the MP2/aug-cc-pVTZ level of theory. This structure was also predicted in previous theoretical studies (Makarewicz et al, 1993;Sadlej and Mazurek, 1995;Kieninger and Ventura, 1997;Sadlej et al, 1998;Jena and Mishra, 2005) and confirmed by matrix-isolation infrared (Fredin et al, 1975;Tso and Lee, 1985), molecular beam electric resonance microwave (Peterson and Klemperer, 1984) and optothermal infrared (Block et al, 1992) experiments. The structure of the complex of CO 2 with two water molecules is shown in Fig.…”

Section: Complexes Of Co 2 With One and Two Water Moleculessupporting

confidence: 80%

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Carbon dioxide on planetary bodies: Theoretical and experimental studies of molecular complexes

Chaban

Bernstein

Cruikshank

2007

Icarus

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Section: Complexes Of Co 2 With One and Two Water Moleculessupporting

confidence: 80%

“…2. This structure was also determined previously by the microwave spectroscopic study (Peterson et al, 1991) and ab initio calculations (Jena and Mishra, 2005).…”

Section: Complexes Of Co 2 With One and Two Water Moleculesmentioning

confidence: 99%

Carbon dioxide on planetary bodies: Theoretical and experimental studies of molecular complexes

Chaban

Bernstein

Cruikshank

2007

Icarus

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“…In the last two decades, there has been considerable interest in the structure and dynamics of hydrogen bonded molecular clusters due to the importance of these types of interaction force in many physical, chemical, and biological phenomena. Numerous theoretical and experimental studies have been carried out to understand the importance of hydrogen bonding through small molecular clusters [9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

“…In aqueous environment, hydrogen bonding interactions play a crucial role in the process of proton transfer. The intermolecular forces through hydrogen bonding also play an important role in protein folding, solute-solvent interaction, and molecular solvation [4][5][6][7][8][9][10][11][12][13][14][15]. In the last two decades, there has been considerable interest in the structure and dynamics of hydrogen bonded molecular clusters due to the importance of these types of interaction force in many physical, chemical, and biological phenomena.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex

Meraj

Chaudhari

2014

J Mol Model

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Hydrogen bonding interaction of hydronium ion with water molecules in its first and second solvation shell is studied using density functional theory with B3LYP functional and aug-cc-pvtz basis set. The nature of interaction and contribution from various interaction energies to the binding energy of a complex is studied using many-body analysis approach. The hydrogen bonds between hydronium and water molecules in its first solvation shell are stronger than those between water molecules in its second solvation shell. Many-body analysis shows that not only two-body but higher many-body energies up to seven-body interactions are also not negligible whereas eight-, nine-, and ten-body interaction energies are negligible for this complex. The terms containing hydronium ion as one of the many-body components have higher contribution to the respective total many-body interaction energy than those from the terms containing only water molecules. Additive as well as non-additive interactions are attractive and contribute about 58.6 and 44.3% respectively to the binding energy of a complex.

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“…• Type 1: Dissolution of CO 2 into aqueous solutions (Jena and Mishra, 2005;Adamczyk et al ., 2009) .…”

Section: Sequestration Of Co 2 Via Mineral Carbonation On Mg-silicatementioning

confidence: 99%

Mineral-Aqueous Solution Interfaces and Their Impact on the Environment

Brown¹,

Calas²

2012

GeochemPersp

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An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid

Cited by 33 publications

References 35 publications

Carbon dioxide on planetary bodies: Theoretical and experimental studies of molecular complexes

Carbon dioxide on planetary bodies: Theoretical and experimental studies of molecular complexes

Theoretical investigation of hydrogen bonding interaction in H3O+(H2O)9 complex

Mineral-Aqueous Solution Interfaces and Their Impact on the Environment

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