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Quantum chemical study of dissociation of H 2 on C 3 H 3 V organometallic compound
Author(s) -
Kalamse Vijayanand,
Wadnerkar Nitin,
Chaudhari Ajay
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22355
Subject(s) - chemistry , dissociation (chemistry) , molecule , potential energy surface , dipole , density functional theory , quantum chemical , adsorption , computational chemistry , group 2 organometallic chemistry , homo/lumo , binding energy , atomic physics , organic chemistry , physics
We have studied H 2 adsorption on C 3 H 3 V organometallic compound using density functional method at B3LYP/LanL2Dz level of theory. It was found that H 2 molecule dissociates and adsorbed in dihydride form on this organometallic compound. Potential energy surface for H 2 dissociation process was obtained and different properties such as HOMO–LUMO gap, dipole moment, interaction energies between different molecules and atoms, vibrational frequencies, and atomic charges during the dissociation process were studied. It was found that the C 3 H 3 V(H 2 ) structure is most stable at HVH angle of 66.3°. Many‐body analysis was also carried out to determine the two‐body energies, three‐body energies, relaxation energy, and binding energy of the structures for each point on the potential surface. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010