Stereodynamics of the Ca + HCl → CaCl + H molecular reaction imposed by the rotational‐excited states of HCl

Abstract

The effects of the initial rotational-excited states of the HCl molecule on the stereodynamics properties of the Ca + HCl molecular reaction are investigated using the quasiclassical trajectory theory and the analytical potential energy surface. The orientation and alignment behaviors for the rotational angular momentum of the product, along with the generalized differential cross section (PDDCS)-dependent polarization, are calculated to explore the stereodynamics properties. The initial rotational-excited states of the HCl molecule impose a remarkable effect on the vector correlation distributions, regardless of the orientation, alignment, or PDDCS. The forward, backward, and weak sideway scatterings are found in the Ca + HCl ! CaCl + H molecular reaction. The results demonstrate that the initial rotational-excited state of j = 3 results in more obvious stereodynamics effects.

Cr2Gen− (n = 15–20) clusters with two Cr atoms exhibited antiferromagnetic coupling

“…The introduction of transition metals (TM) into pure germanium (Ge) clusters can not only solve the instability as building blocks for cluster-assembled materials, [1][2][3][4][5] but also bring novel physical properties. [6][7][8] Therefore, this type of clusters has attracted more and more attention from experimental [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] and theoretical [21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36] workers in recent 20 years. Single-TM-doped Ge clusters, TMGe n , were first investigated experimentally.…”

“…For example, Zheng et al used measured PESs and DFT calculations to investigate the structures and properties of single‐TM‐doped Ge n − (TM = Ti, 12,13 V 14 , Mn 15 , Fe 16 , Co 17 , Ru 18 , and Au 19 ; n ≤ 14) clusters in recent years, determining the structures of a series of clusters. In addition to experimental efforts, many theoretical calculations have also contributed to such clusters including ScGe 6‐17 , 21 Ti/Zr/HfGe 1‐20 , 22 VGe 1‐19 , 23 CrGe 1‐29 , 24,25 MnGe 2‐16 , 4 FeGe 9‐16 , 26 CoGe 2‐13 , 5 NiGe 1‐20, 3,27 Cu/Ag/AuGe 1‐19 , 28 NbGe 7‐18 , 29 MoGe 1‐20 , 30 RuGe 2‐12 ‐2/−3 , 31 Ru/RhGe 1‐20, 32 Ti/Zr/Hf/V/Nb/TaGe 8‐17 − , 33 WGe 1‐17, 2 and ThGe 16,18,20. 1 …”

Structural evolution and electronic properties of cerium doped germanium anionic nanocluster CeGen− (n = 5–17): Theoretical investigation

“…Additionally, Zhang, with others, employed the DFT method to investigate the geometry growth of LuGe n q (n = 2-14, q = 0, À1) based on the pentagonal bipyramid shapes, thereby establishing a growth pattern [31]. Besides, our research also focuses on the theoretical study of the RE-based germanium cluster, that is, Sc, Y, Lu, and Gd doped germanium clusters [32][33][34][35]. The consequence of such TM or RE-doped germanium nanocluster exhibits a variety of prominent properties that can be potentially applied in magnetic, luminescent, electronic, and energy-conversion devices.…”