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Electronic Curves Crossing in Methyl Iodide by Spin--Orbit Ab Initio Calculation 总被引:1,自引:0,他引:1 下载免费PDF全文
An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using spin-orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimized effective curves of low-lying states, including spin-orbit coupling and relativistic effects, are calculated. The spin-orbit electronic curve crossing between ^3Qo+ and ^1Q1, and the shadow minimum in potential energy curve of ^3Qo+ at large internuclear distance are found in both sets of the curves according to the present calcu- lations. The crossing position is in the range of Re-1 = 0.2370 3:0.0001 nm. Comparisons with other reports are presented. 相似文献
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The photodissociation dynamics of isocyanic acid (HNCO) has been studied by the timesliced velocity map ion imaging technique at 193 nm. The NH(a1Δ) products were measured via (2+1) resonance enhanced multiphoton ionization. Images have been accumulated for the NH(a1Δ) rotational states in the ground and vibrational excited state (v=0 and 1). The center-of-mass translational energy distribution derived from the NH(a1Δ) images implies that the CO vibrational distributions are inverted for most of the measured 1NH(v|j) internal states. The anisotropic product angular distribution observed indicates a rapid dissociation process for the N-C bond cleavage. A bimodal rotational state distribution of CO(v) has been observed, this result implies that isocyanic acid dissociates in the S1 state in two different pathways. 相似文献
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本文通过时间切片离子速度成像技术在201 nm附近研究了HNCO分子在S1电子激发态的光解动力学. CO产物通过共振增强多光子电离的方法进行了选态探测,获得了CO产物的振动基态和激发态切片影像. 从CO的影像得到了解离产物的能量分布和空间角分布,确定了NH(a1Δ)产物的振转态分布信息. 研究发现1NH的振动分支比(v=1/v=0)随CO(v=0)转动能的增大先增大后下降,展现了1NH与CO之间特殊的态态相关性. 大约一半的可资用能分配给解离产物的平动自由度. 负的各向异性参数表明HNCO的光解是个快速的直接解离过程. 相似文献
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Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the Cd F molecule have been performed at the multi-reference configuration interaction level including Davidson correction(MRCI + Q). Adiabatic potential energy curves(PECs) of the 14 low-lying Λ–S states correlating with the two lowest dissociation limits Cd(~1S_g) + F(~2P_u) and Cd(~3P_u) + F(~2P_u) have been constructed. For the bound Λ–S and ? states, the dominant electronic configurations and spectroscopic constants are obtained,and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments(DMs) of 2 Σ+ and 2Π are determined, and the spin–orbit(SO) matrix elements between each pair of X2Σ+, 22Σ+, 12Π, and 22Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover,the Franck–Condon factors(FCFs), the transition dipole moments(TDMs), and radiative lifetimes of low-lying states-the ground state X2Σ+are determined. Finally, the transitional properties of 22Π–X2Σ+and 22Σ+–X2Σ+are studied. Based on our computed spectroscopic information of Cd F, the feasibility and challenge for laser cooling of Cd F molecule are discussed. 相似文献
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采用考虑相对论效应的6—311G^**全电子基组与多参考微扰理论,计算了该分子的包含自旋-轨道耦合效应的垂直激发能和基态、激发态C—I键解离势能曲线.理论计算发现,势能曲线3^3A"与1^1A",2^1A'出现交叉,交叉区域在C—I键长为0.241nm附近;基态1^A'到激发态3^3A"(^3Q0)的垂直激发能为4.658eV,与实验值4.662eV非常吻合.讨论了C2F5I分子作为碘激光介质的可行性. 相似文献
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采用考虑相对论效应的6-311G**全电子基组与多参考微扰理论, 计算了该分子的包含自旋-轨道耦合效应的垂直激发能和基态、激发态C—I键解离势能曲线. 理论计算发现, 势能曲线33A'与11A', 21A'出现交叉, 交叉区域在C—I键长为0.241 nm附近; 基态11A'到激发态33A'(3Q0)的垂直激发能为4.658 eV, 与实验值4.662 eV非常吻合. 讨论了C2F5I分子作为碘激光介质的可行性. 相似文献
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采用从头计算二阶自旋-轨道多组态准简并微扰理论计算了CH4+O2体系中O2分子X3∑-g-a1Δg,X3∑-g-b1∑+g和b1∑+g-a1Δg的碰撞-诱导跃迁几率,分析了O2分子振动对跃迁几率的影响,并与O2+H2模型的结果做了比较. 相似文献
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