Premium
Structures and vibrations of V 3 O and V 3 O − : A density functional study
Author(s) -
Calaminici Patrizia,
Köster Andreas M.
Publication year - 2002
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.10391
Subject(s) - chemistry , trimer , adiabatic process , atomic physics , ground state , atom (system on chip) , vanadium , basis set , electron affinity (data page) , density functional theory , electronic correlation , crystallography , computational chemistry , molecule , physics , thermodynamics , inorganic chemistry , dimer , organic chemistry , computer science , embedded system
Density functional calculations of neutral and anionic vanadium trimer monoxide are presented. The calculations were of all‐electron type, employing a newly developed basis set for the vanadium atom. Different isomers of V 3 O and V 3 O − were studied to determine the ground‐state structures. For both systems, a planar C 2 v structure with an edge‐bound oxygen atom was found as ground state. Equilibrium‐structure parameters, harmonic frequencies, adiabatic electron affinity and Kohn–Sham orbital diagrams are reported. The calculated values are in good agreement with the available experimental data obtained from negative ion photoelectron spectroscopy. The correlation diagram between the neutral and anionic V 3 O shows that, in agreement with the experimental prediction, the extra electron in the anionic system occupies a nonbonding orbital. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003