An ab initio and DFT study of the effects of water molecules on sulfur oxide reactions

被引:0
|
作者
Standard, Jean M. [1 ]
Cafarelli, Matthew C. [1 ]
Gorczynski, Piotr [1 ]
Craigmile, Rachel A. [1 ]
机构
[1] Illinois State Univ, Dept Chem, Normal, IL 61790 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
134-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [21] Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules
    Gallet, Gregoire A.
    Pietrucci, Fabio
    Andreoni, Wanda
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (11) : 4029 - 4039
  • [22] An ab initio molecular dynamics study on hydrogen bonds between water molecules
    Pan, Zhang
    Chen, Jing
    Lu, Gang
    Geng, Yi-Zhao
    Zhang, Hui
    Ji, Qing
    JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (16):
  • [23] Ab Initio and DFT Studies on Methanol-Water Clusters
    Mandal, Abhishek
    Prakash, Muthuramalingam
    Kumar, Ravva Mahesh
    Parthasarathi, Ramakrishnan
    Subramanian, Venkatesan
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (06): : 2250 - 2258
  • [24] Basis set effects in ab initio studies of sulfur trioxide-water complexes
    Standard, JM
    Buckner, IS
    Pulsifer, DH
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 673 (1-3): : 1 - 16
  • [25] Reaction of Stabilized Criegee Intermediates from Ozonolysis of Limonene with Sulfur Dioxide Ab Initio and DFT Study
    Jiang, Lei
    Xu, Yi-sheng
    Ding, Ai-zhong
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (47): : 12452 - 12461
  • [26] Relaxation of small molecules:: an ab initio study
    Cao, YG
    Jiao, ZK
    Antons, A
    Schroeder, K
    Blügel, S
    COMMUNICATIONS IN THEORETICAL PHYSICS, 2002, 37 (05) : 597 - 600
  • [27] Ab Initio and DFT Study of Homolytic Substitution Reactions of Acyl Radicals at Silicon, Germanium, and Tin
    Horvat, Sonia M.
    Schiesser, Carl H.
    ORGANOMETALLICS, 2009, 28 (12) : 3311 - 3318
  • [28] Ab Initio and DFT potential energy surfaces for cyanuric chloride reactions
    Pai, SV
    Chabalowski, CF
    Rice, BM
    JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (18): : 3400 - 3407
  • [29] An ab initio and DFT study on the hydrolysis of carbonyl dichloride
    Sundararajan, M
    Rajaraman, G
    Jayapal, P
    Tamilmani, V
    Venuvanalingam, P
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 730 (1-3): : 155 - 160
  • [30] An ab initio and DFT study of the valence isomers of pyridine
    Priyakumar, UD
    Dinadayalane, TC
    Sastry, GN
    CHEMICAL PHYSICS LETTERS, 2001, 337 (4-6) : 361 - 367