Xu LH, Moruzzi G
Department of Physical Sciences, University of New Brunswick, Saint John, New Brunswick, E2L 4L5, Canada
J Mol Spectrosc. 2000 Nov;204(1):48-54. doi: 10.1006/jmsp.2000.8198.
A "LaseRitz" program is described for the systematic assignment and prediction of far-infrared laser (FIRL) transitions for a given molecule, such as methanol or hydrazine, which can be generated by optical pumping with known laser lines. The input data set for the program consists of identified molecular energy levels in ground and excited vibrational states, as compiled by our Ritz assignment program from the analysis of infrared (IR) bands and the FIR ground state spectrum. The program scans the data set for appropriate IR matches with an input list of laser pump lines for CO(2), N(2)O, etc., and generates an output table of all possible FIRL lines consistent with the molecular selection rules and lying within a prescribed wavenumber range. Initial tests on CH(3)OH have led to three likely new FIRL assignments; for N(2)H(4), assignments have been found for 14 new FIRL transition systems and verified for five others. Lists have been produced (deposited as supplementary data with the JMS archive reached at www.idealibrary.com or available on request from the authors) of CH(3)OH and N(2)H(4) FIRL lines potentially accessible by optical pumping with regular, sequence-band, hot-band, and isotopic CO(2) lines, plus N(2)O lines for N(2)H(4). The systematic approach with the LaseRitz program is more global and rigorous than earlier line-by-line studies, permitting calculation of all FIRL wavenumbers to spectroscopic accuracy. Copyright 2000 Academic Press.
描述了一种“LaseRitz”程序，用于对给定分子（如甲醇或肼）的远红外激光（FIRL）跃迁进行系统的归属和预测，这些跃迁可通过用已知激光谱线进行光泵浦产生。该程序的输入数据集由基态和激发振动态中已确定的分子能级组成，这些能级是由我们的里兹归属程序根据对红外（IR）波段和FIR基态光谱的分析汇编而成的。该程序会在数据集中搜索与CO(2)、N(2)O等激光泵浦谱线输入列表的合适IR匹配，并生成一个输出表，列出所有符合分子选择规则且在规定波数范围内的可能FIRL谱线。对CH(3)OH的初步测试已得出三个可能的新FIRL归属；对于N(2)H(4)，已找到14个新FIRL跃迁系统的归属，并对另外五个进行了验证。已列出（作为补充数据存放在www.idealibrary.com上的JMS存档中，或应作者要求提供）通过用常规、序列带、热带和同位素CO(2)谱线以及用于N(2)H(4)的N(2)O谱线进行光泵浦可能获得的CH(3)OH和N(2)H(4) FIRL谱线。与早期逐行研究相比，LaseRitz程序的系统方法更全面、更严格，能够将所有FIRL波数计算到光谱精度。版权所有2000年学术出版社。
