MOLECULAR-ORBITAL THEORY OF THE 1LB AND 1LA STATES OF INDOLE
MOLECULAR-ORBITAL THEORY OF THE 1LB AND 1LA STATES OF INDOLE
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DOI：
10.1063/1.460778
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发表时间：
1991-09-15
影响因子：
4.4
通讯作者：
CALLIS, PR
中科院分区：
文献类型：
--
作者：
CALLIS, PR
本文报道了用光谱校正的半经验分子轨道方法[中间忽略微分重叠组态相互作用的光谱版本(INDO/S-CI)]对吲哚的1L(B)和1L(A)激发态进行了全面的研究。两个标准的参数化和程序的结果被认为与几个实验性质给出了令人满意的一致。从这两个计算中提供了MOS、pi跃迁密度和pi密度变化的图表。此外，还给出了跃迁能、振子强度、跃迁力矩方向、偶极子和双光子性质的24个附加计算，代表了关键参数的变化。
A comprehensive study of the 1L(b) and 1L(a) excited states of indole, using a spectroscopically calibrated semiempirical molecular orbital method [the spectroscopic version of the intermediate neglect of differential overlap-configuration interaction (INDO/S-CI)], is reported. Results from two standard parametrizations and procedures are identified as giving satisfactory agreement with several experimental properties. Diagrams of MOs, pi transition densities, and pi density changes are provided from these two calculations. In addition, transition energies, oscillator strengths, transition moment directions, dipoles, and two-photon properties are presented for 24 additional calculations representing variations in the key parameters.