title: Application of the stabilization method to temporary anion states of CH3CN, CH3NC, CH3SCN, and CH3NCS in density functional theory with asymptotically corrected potentials.
abstract: In this paper, density functional theory (DFT) with asymptotically corrected potentials is used to investigate CH(3)CN, CH(3)NC, CH(3)SCN, and CH(3)NCS molecules. For the energies of σ* and π* temporary anion states, the stabilized Koopmans' theorem (S-KT) using long-range correction functional and stabilized Koopmans-based (S-KB) approximation using local functional, are adopted. The stabilization procedure is accomplished by varying the exponents of appropriate diffuse functions. Results indicate that the calculations based on asymptotically corrected density functionals can yield better energy results of temporary anion states over conventional DFT methods.
authors.affiliation: Department of Chemistry, Tunghai University, Taichung 40704, Taiwan. hycheng@thu.edu.tw
authors.forename: Hsiu-Yao
authors.initials: HY
authors.lastname: Cheng
authors.forename: Chi-Wei
authors.initials: CW
authors.lastname: Chen
authors.forename: Jung-Tzu
authors.initials: JT
authors.lastname: Chang
authors.forename: Chun-Chi
authors.initials: CC
authors.lastname: Shih