光子学报, 2010, 39 (7): 1312, 网络出版: 2010-08-31
NO分子的基态(X2П)和激发态(a4П and B2П)光谱常量和振动能级的计算
Calculation of Spectroscopic Constants and Vibrational Levels in the X2П, a4П, and B2П States of Nitric Oxide*
势能函数 多组态相互作用 谐振频率 振动能级 Potential energy function Multireference configuration interaction Harmonic frequency Vibrational levels
摘要
本文使用完全活性空间自洽场/多组态相互作用 (CAS SCF/MRCI)理论, 以cc-pVDZ 为基组，计算了NO分子基态(X2Π)和激发态 (a4П and B2П)的平衡结构和单点能扫描曲线.采用最小二乘法拟合了Murrell-Sorbie函数, 得到了NO分子的解析势能曲线，并利用Rydberg-Klein-Rees方法，计算得到的NO分子相应态的谐振频率和其它的光谱数据(ωe、αe、ωeχe、 βe)与实验值十分一致，和其它理论计算方法进行比较，发现该方法有更好的准确性. 以得到的解析势能函数为基础, 求解NO分子核运动的一维径向Schrdinger方程, 获得了更高振动态的振动能级.
Abstract
The equilibrium structure and single-point energy scanning of the ground state X2П and the excited states a4П and B2П of NO molecule are calculated using the CASSCF/MRCI method and the cc-pVDZ basis set. The potential energy curves are obtained by a least square fitting to the modified Murrell-Sorbie function. Employing the Rydberg-Klein-Rees method, the harmonic frequency and other spectroscopic data (αe 、ωe、 ωeχe、 βe ) of the ground state X2П and the excited states a4П and B2П of NO molecule are calculated and the calculation results are in better agreement with the experimental ones than other theoretical data. In addition, the eigenvalues of vibrational levels are calculated by solving the radial one-dimensional Schrdinger equation based on the analytical potential energy function.
王建坤, 杨志勇, 吴振森. NO分子的基态(X2П)和激发态(a4П and B2П)光谱常量和振动能级的计算[J]. 光子学报, 2010, 39(7): 1312. WANG Jian-kuna, YANG Zhi-yongb, WU Zhen-Sena. Calculation of Spectroscopic Constants and Vibrational Levels in the X2П, a4П, and B2П States of Nitric Oxide*[J]. ACTA PHOTONICA SINICA, 2010, 39(7): 1312.
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