机译:Ab initio and DFT benchmark study for the calculations of isotopic shifts of fundamental frequencies for 2,3-dihydropyran
Bhabha Atom Res Ctr;
ab initio calculations; Density functional theory; Structure and stability; Vibrational frequency; Isotope shift; SELF-CONSISTENT-FIELD; GENERALIZED GRADIENT APPROXIMATION; INFRARED MULTIPHOTON DISSOCIATION; MULTIPLE-PHOTON DECOMPOSITION; BOND COVALENT RADII; BASIS-SET; DENSITY FUNCTIONALS; CORRELATION-ENERGY; OXYGEN ISOTOPES; WAVE-FUNCTIONS;