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LiC分子基态及其低电子激发态的多参考组态相互作用方法研究
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O562.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]重庆科技学院数理系,重庆401331, [2]四川大学原子与分子物理所,成都610065
  • 相关基金：国家自然科学基金（批准号：10676025）资助的课题
作者： 陈恒杰[1], 程新路[2], 唐海燕[1], 王全武[1], 苏欣纺[2]
关键词： LiC, 光谱常数, 解析势能函数, 振动能级, LiC, spectroscopic constants, analytical potential energy function, vibrational level
中文摘要：

采用包含Davidson修正的多参考组态相互作用（MRCI＋Q）方法结合6-311＋＋G（3df,3pd）基组计算了LiC分子基态（X4Σ-）以及五个低电子激发态（a2Π,b2Δ,c2Σ-,d2Σ＋,A4Π）的势能曲线.将得到的势能曲线拟合到Murrell-Sorbie解析势能函数形式,确定了对应态的平衡结构Re、谐振频率ωe和离解能De等光谱数据,计算值与仅有的几个其他结果进行了比较.通过求解核运动的薛定谔方程首次报道了LiC分子几个低电子态在J=0下的振动能级、转动惯量和六个离心畸变常数（Dν,Hν,Lν,Mν,Nν和Oν）.

英文摘要：

The potential energy curves（PECs） for the ground electronic state X4Σ-and five low-lying excited electronic states（a2Π,b2Δ,c2Σ-,d2Σ ＋,A4Π） of LiC have been calculated using the multiconfiguration reference configuration interaction method including Davidson correction（MRCI ＋ Q）.And PECs were fitted to analytical Murrell-Sorbie potential function to deduce the spectroscopic parameters of equilibrium bond length Re,rotation coupling constant ωe,anharmonic constant ωeχe,equilibrium rotation constant Be and vibration-rotation coupling constant αe.Those values were also compared with the other results currently available.By solving the radial Schrdinger equation of nuclear motion,the vibration levels,inertial rotation constant and six centrifugal distortion constants（Dν,Hν,Lν,Mν,Nν,and Oν） are reported for the first time.

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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876