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Enhanced Molecular Multipole Moments and Solvent Structure in Supercritical Carbon Dioxide
Author(s) -
Saharay Moumita,
Balasubramanian Sundaram
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400252
Subject(s) - supercritical carbon dioxide , multipole expansion , chemistry , supercritical fluid , solvent , molecule , chemical physics , molecular dynamics , ab initio quantum chemistry methods , computational chemistry , organic chemistry , physics , quantum mechanics
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 CO 2 .