Linear triplet SiC3 and SiC5: Results of coupled cluster calculations

被引：12
|
作者：
Botschwina, P. [1 ]
Oswald, R. [1 ]
机构：
[1] Institut für Physikalische Chemie, Universität Göttingen, Tammannstraße 6, D-37077 Göttingen, Germany
来源：
| 2001年 / Oldenbourg Wissenschaftsverlag GmbH卷 / 215期
关键词：
Silicon compounds - Equilibrium constants - Cluster analysis - Dipole moment;
D O I：
10.1524/zpch.2001.215.3.393
中图分类号：
学科分类号：
摘要：
Partially restricted coupled cluster calculations involving connected triple substitutions have been carried out for linear SiC3 and SiC5 in their 3∑- electronic states. Both species are of substantial interest to interstellar cloud chemistry. Accurate equilibrium structures are established and the equilibrium dipole moments of linear SiC3 and SiC5 are predicted to be -4.49 D and -6.20 D, with the positive ends of the dipoles at the silicon sites. Various spectroscopic constants are predicted for different isotopomers of SiC3. © by Oldenbourg Wissenschaftsverlag, München.
引用
收藏
相关论文
共 50 条
  • [41] Plasma sprayed TiC-Ti5Si3-Ti3SiC2-SiC composite coatings using annealed Ti-SiC composite powders based on SiC content
    Li, Yufeng
    Zheng, Gaofeng
    Bi, Yehui
    He, Jining
    Qin, Yanfang
    Yin, Fuxing
    Zhao, Hongjian
    CERAMICS INTERNATIONAL, 2023, 49 (07) : 11433 - 11441
  • [42] A systematic multireference perturbation-theory study of the low-lying states of SiC3 -: art. no. 034303
    Rintelman, JM
    Gordon, MS
    Fletcher, GD
    Ivanic, J
    JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (03):
  • [43] Ab initio calculations of the mechanical properties of Ti3SiC2
    Holm, B
    Ahuja, R
    Johansson, B
    APPLIED PHYSICS LETTERS, 2001, 79 (10) : 1450 - 1452
  • [44] First-principles calculations of impurity states in 3C-SiC
    Fukumoto, A
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1997, 202 (01): : 125 - 135
  • [45] First-principles calculations of optical and positron annihilation properties of NV center in 3C-SiC C-SiC
    Zhang, Hong-Tao
    Yan, Long
    Tang, Xian
    Cheng, Guo-Dong
    PHYSICS LETTERS A, 2024, 525
  • [46] The most stable structure of SiC3 studied by multireference perturbation theory with general multiconfiguration self-consistent field reference functions
    Kurashige, Y
    Nakano, H
    Hirao, K
    JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (15): : 3064 - 3067
  • [47] Raman linewidths of optical phonons in 3C-SiC under pressure:: First-principles calculations and experimental results
    Debernardi, A
    Ulrich, C
    Syassen, K
    Cardona, M
    PHYSICAL REVIEW B, 1999, 59 (10): : 6774 - 6783
  • [48] Coupled cluster calculations for the interstellar molecule HC3NH+
    Botschwina, P
    Heyl, Ä
    MOLECULAR PHYSICS, 1999, 97 (1-2) : 209 - 211
  • [49] Some Recent Results on the 3C-SiC Structural Defects
    Mantzari, A.
    Andreadou, A.
    Marinova, M.
    Polychroniadis, E. K.
    ACTA PHYSICA POLONICA A, 2012, 121 (01) : 187 - 189
  • [50] Tribological properties of Ti3SiC2 coupled with different counterfaces
    Zhu, Yuanyuan
    Zhou, Aiguo
    Ji, Yiqiu
    Jia, Jin
    Wang, Libo
    Wu, Bin
    Zan, Qingfeng
    CERAMICS INTERNATIONAL, 2015, 41 (05) : 6950 - 6955
12345