- 作者: Wang, Feng ; Searles, Debra J. ; Von Nagy-Felsobuki, Ellak I.
- 作者服務機構: Dept. of Chemistry, The Univ. of Newcastle, Callaghan, N.S.W., Australia
- 中文摘要: Previous calculated spectral properties of Li/sub 3//sup +/ associated with the vibrational band origins were rendered as uncertain, due to the exclusion of cross-terms involving the breathe mode normal coordinate in the analytic expansion of the dipole moment surface. However, by applying a singular value decomposition (SVD) analysis the exclusion of these terms is shown to be appropriate with respect to their negligible effect on fit (via the square root of the sum of the square of the residuals) thereby validating previous prognosis.
- 英文摘要: --
- 中文關鍵字: Singuler Value Decomposition (Svd); Property Surface; Vibrational Band; Dipole Moment
- 英文關鍵字: 奇異值分解;性質表面;振動光帶;偶極矩