论文标题
一种用于硅藻分子高精细分辨的旋转光谱的变异计算的方法
A method for the variational calculation of hyperfine-resolved rovibronic spectra of diatomic molecules
论文作者
论文摘要
提出了用于计算基于变异核运动的多动分子高精细结构和光谱的算法。考虑到的超精细耦合术语是费米接触，核自旋旋转偶极偶极 - 二极管，核自旋轨道，核自旋旋转和核电四极杆相互作用。通过核动像schrödinger方程的变化解决方案，获得了给定的一组势能曲线的初始超精美无溶质波形。构造了给定的最终角动量$ \ bm {f} $的完全超精细分解的均衡式的hamiltonian矩阵，构建并进行对角线化，以使超精细分辨能量和波动函数具有超级旋转次要曲线。在\ textsc {duo}中，这是一个用于计算双原子分子光谱的一般程序。该方法对NO和MGH进行了测试，并将结果与实验进行了比较，并证明与鉴于有效的Hamiltonian Code Pgopher相一致。
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole, nuclear spin-orbit, nuclear spin-rotation and nuclear electric quadrupole interactions. Initial hyperfine-unresolved wavefunctions are obtained for given set of potential energy curves and associated couplings by variation solution of the nuclear-motion Schrödinger equation. Fully hyperfine-resolved parity-conserved rovibronic Hamiltonian matrices for a given final angular momentum, $\bm{F}$, are constructed and then diagonalized to give hyperfine-resolved energies and wavefunctions.Electric transition dipole moment curves can then be used to generate a hyperfine-resolved line list by applying rigorous selection rules.The algorithm is implemented in \textsc{Duo}, which is a general program for calculating spectra of diatomic molecules. This approach is tested for NO and MgH,and the results are compared to experiment and shown to be consistent with those given the well-used effective Hamiltonian code PGOPHER.
