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Density functional and ab initio studies on structures and energies of the ground state of CrCO
Author(s) -
Kim Joonghan,
Lee Yoon Sup,
Ihee Hyotcherl
Publication year - 2006
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.21099
Subject(s) - van der waals force , ab initio , density functional theory , chemistry , bond dissociation energy , potential energy surface , dissociation (chemistry) , ground state , bond length , atomic physics , yield (engineering) , computational chemistry , molecular physics , molecule , physics , thermodynamics , crystallography , crystal structure , organic chemistry
CrCO was studied using density functional theory (DFT) and ab initio methods. We obtained the two‐dimensional potential energy surface (PES), geometry, and vibrational frequencies for CrCO in a septet state. Two minimum structures were found in the CCSD(T) calculation, including a local minimum that is a weak van der Waals (vdW) complex. All DFT methods yield only one minimum structure. We demonstrate that the bond dissociation energy (0.50 kcal/mol) and vibrational frequency (1981.1 cm −1 ) of CrCO calculated using CCSD(T) are in better agreement with experimental values (<1.5 kcal/mol and 1977 cm −1 ) than any of the reported theoretical studies. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007