A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a Σ 3 state and a closed-shell molecule
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Abstract A FORTRAN code is developed for simulation and fitting the fine structure of a planar weakly-bonded open-shell complex that consists of a diatomic radical in a Σ3 electronic state and a diatomic or a polyatomic closed-shell molecule. The program sets up the proper total Hamiltonian matrix for a given J value and takes account of electron-spin-electron-spin, electron-spin rotation interactions, and the quartic and sextic centrifugal distortion terms within the complex. Also, R-dependence of el... Title of program: TSIG_COMP Catalogue Id: AEGM_v1_0 Nature of problem TSIG_COMP calculates frequencies, relative intensities, and expectation values of the various quantum numbers and parities of bound states involved in allowed ro-vibrational transitions in semi-rigid planar weakly-bonded open-shell complexes. The complexes of interest contain a free radical in a 3 Σ state and a closed-shell partner, where the electron-spin electron-spin interaction, electron-spin rotation interaction, and centrifugal forces significantly modify the spectral patterns. To date, ab ... Versions of this program held in the CPC repository in Mendeley Data AEGM_v1_0; TSIG_COMP; 10.1016/j.cpc.2010.06.042 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
摘要 本研究开发了一款Fortran程序，用于模拟并拟合由处于³Σ电子态（³Σ electronic state）的双原子自由基与双原子或多原子闭壳层分子构成的平面弱键合开壳层复合物（open-shell complex）的精细结构。该程序可针对给定的总角动量量子数J值构建恰当的总哈密顿矩阵（Hamiltonian matrix），并计及复合物内的电子自旋-电子自旋相互作用、电子自旋-转动相互作用，以及四次和六次离心畸变项（centrifugal distortion terms）。此外，R依赖的el...（原文未完整给出） 程序名称：TSIG_COMP 目录编号：AEGM_v1_0 问题概述 TSIG_COMP可计算半刚性平面弱键合开壳层复合物中允许振转跃迁（rovibrational transition）所涉及束缚态（bound state）的频率、相对强度，以及各量子数与宇称（parity）的期望值。所关注的复合物包含处于³Σ电子态的自由基与闭壳层配体，其中电子自旋-电子自旋相互作用、电子自旋-转动相互作用与离心力会显著改变其光谱特征。截至目前，ab ...（原文未完整给出） Mendeley数据中CPC库收录的本程序版本：AEGM_v1_0; TSIG_COMP; 10.1016/j.cpc.2010.06.042 程序来源：本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018年）
