- 作者: Chong, Delano P.
- 作者服務機構: 中央研究院原子與分子科學研究所
- 中文摘要: The dipole moments, polarizabilities, and hyperpolarizabilities of five molecules (HF, OCS, O/sub 3/, CH/sub 3/F, and CH/sub 3/Cl) have been computed at their experimental equilibrium geometries using the deMon density functional program. For molecules of such sizes, we augmented the basis set of valence double-zeta plus polarization functions with field-induced polarization functions. Contamination of least-squares fitted parameters by higher-order hyperpolarizabilities have been greatly reduced by fitting the field-dependent dipole moments to eighth order polynomials using as many as 37 points per molecule. The results compare well with experiment.
- 英文摘要: --
- 中文關鍵字: Theoretical Calculation; Local Density Approximation; Dipole Moment; Polarizability; Hyperpolarizability
- 英文關鍵字: 理論計算;定域密度逼近法;耦極矩;極化能力;超極化能力