Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide

dc.contributor.author	Saharay, Moumita
dc.contributor.author	Balasubramanian, Sundaram
dc.date.accessioned	2022-03-27T02:07:09Z
dc.date.available	2022-03-27T02:07:09Z
dc.date.issued	2004-09-20
dc.description.abstract	Understanding the green solvent: The solvent structure and molecular electrostatic multipole moments of supercritical carbon dioxide (scCO 2) were studied using ab initio molecular dynamics simulations. Blue, cyan, and orange (see graphic) represent the increasing probability of finding an oxygen atom, which belongs to a neighboring molecule, in the first coordination shell of CO2.
dc.identifier.citation	ChemPhysChem. v.5(9)
dc.identifier.issn	14394235
dc.identifier.uri	10.1002/cphc.200400252
dc.identifier.uri	https://onlinelibrary.wiley.com/doi/10.1002/cphc.200400252
dc.identifier.uri	https://dspace.uohyd.ac.in/handle/1/4640
dc.subject	Ab initio calculations
dc.subject	Green solvents
dc.subject	Molecular dynamics
dc.subject	Multipole moments
dc.subject	Supercritical carbon dioxide
dc.title	Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide
dc.type	Journal. Article
dspace.entity.type

Now showing 1 - 1 of 1