화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.22, 11712-11714, 2003
SO2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics
The total energies, atomization energies, molecular structures, and harmonic vibrational frequencies of SO2 have been determined using the newly revised correlation consistent basis sets, cc-pV(n+d)Z, with n=2-5. The impact of the additional tight d functions on the energies, structures, and frequencies as well as the convergence of these quantities to the complete basis set (CBS) limit is examined. Overall, the revised sets result in faster convergence to the CBS limit. The effect of the additional tight d function is particularly dramatic for the lower level, double zeta and triple zeta, basis sets. (C) 2003 American Institute of Physics.