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
  • [31] Linear centrosymmetric SiC5Si:: Floppy or not?
    Botschwina, P
    ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2003, 217 (02): : 177 - 184
  • [32] Graphene with SiC3 ligand for N2 to NH3 reduction with an ultralow overpotential of 0.03 V
    Wang, Fei
    Wei, Xinlin
    Mao, Jian
    JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 2022, 904
  • [33] T5 operator in coupled cluster calculations
    Musial, M
    Kucharski, SA
    Bartlett, RJ
    CHEMICAL PHYSICS LETTERS, 2000, 320 (5-6) : 542 - 548
  • [34] Calculations and first results obtained with a SiC prototype of the SPES direct target
    Barbui, M.
    Andrighetto, A.
    Antonucci, C.
    Biasetto, L.
    Carturan, S.
    Cervellera, F.
    Cevolani, S.
    Cinausero, M.
    Colombo, P.
    Dainelli, A.
    Di Bernardo, P.
    Giacchini, M.
    Gramegna, F.
    Lollo, M.
    Maggioni, G.
    Manzolaro, M.
    Meneghetti, G.
    Petrovich, C.
    Piga, L.
    Prete, G.
    Re, M.
    Rizzi, V.
    Stracener, D. W.
    Tonezzer, M.
    Zafiropoulos, D.
    Zanonato, P.
    NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2008, 266 (19-20): : 4289 - 4293
  • [35] The two lowest electronic states of C5N: Results of coupled cluster calculations
    Botschwina, P
    CHEMICAL PHYSICS LETTERS, 1996, 259 (5-6) : 627 - 634
  • [36] Complexes of an argon atom with the linear anions HCC- and HC4-:: results of coupled cluster calculations
    Botschwina, P
    Oswald, R
    CHEMICAL PHYSICS LETTERS, 2003, 377 (1-2) : 156 - 162
  • [37] Tunable and sizeable band gaps in strained SiC3/hBN vdW heterostructures: A potential replacement for graphene in future nanoelectronics
    Ullah, Saif
    Denis, Pablo A.
    Menezes, Marcos G.
    Sato, Fernando
    COMPUTATIONAL MATERIALS SCIENCE, 2021, 188
  • [38] Theoretical study on structures and stability of triplet SiC3O isomers
    Fei Li
    Xu-Ri Huang
    Guang-Tao Yu
    Chia-Chung Sun
    Theoretical Chemistry Accounts, 2007, 118 : 383 - 397
  • [39] Theoretical study on structures and stability of triplet SiC3O isomers
    Li, Fei
    Huang, Xu-Ri
    Yu, Guang-Tao
    Sun, Chia-Chung
    THEORETICAL CHEMISTRY ACCOUNTS, 2007, 118 (02) : 383 - 397
  • [40] Tunable and sizeable band gaps in strained SiC3/hBN vdW heterostructures: A potential replacement for graphene in future nanoelectronics
    Ullah, Saif
    Denis, Pablo A.
    Menezes, Marcos G.
    Sato, Fernando
    Computational Materials Science, 2021, 188
12345