Hamiltonian for the electronic states of molecules in chemical transformations

被引:0
|
作者
L. A. Gribov
N. I. Prokof’eva
机构
[1] Russian Academy of Sciences,V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry
[2] Moscow State University of Civil Engineering,undefined
来源
Journal of Structural Chemistry | 2012年 / 53卷
关键词
quantum chemistry; chemical transformations; Hamiltonian for electronic states;
D O I
暂无
中图分类号
学科分类号
摘要
Based on the migrating wave packet, it is shown what form the Schrödinger equation for electronic states should have in a quantum description of chemical transformations.
引用
收藏
页码:645 / 648
页数:3
相关论文
共 50 条
  • [41] Ab Initio Study of Ion-Pair States of Halogen Molecules
    S. V. Alekseeva
    V. A. Alekseev
    Russian Journal of Physical Chemistry A, 2020, 94 : 1382 - 1395
  • [42] Signatures of s-wave scattering in bound electronic states
    Moorby, Robin E.
    Parravicini, Valentina
    Alessio, Maristella
    Jagau, Thomas-C.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 26 (08) : 6532 - 6539
  • [43] A DFT Study on the Excited Electronic States of Cyanopolyynes: Benchmarks and Applications
    Gronowski, Marcin
    Kolos, Robert
    MOLECULES, 2022, 27 (18):
  • [44] Electronic Excited States from Physically Constrained Machine Learning
    Cignoni, Edoardo
    Suman, Divya
    Nigam, Jigyasa
    Cupellini, Lorenzo
    Mennucci, Benedetta
    Ceriotti, Michele
    ACS CENTRAL SCIENCE, 2024, 10 (03) : 637 - 648
  • [45] Computing electronic structures:: A new multiconfiguration approach for excited states
    Cancès, E
    Galicher, H
    Lewin, M
    JOURNAL OF COMPUTATIONAL PHYSICS, 2006, 212 (01) : 73 - 98
  • [46] Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum
    Pritchard, Benjamin P.
    Simpson, Scott
    Zurek, Eva
    Autschbach, Jochen
    JOURNAL OF CHEMICAL EDUCATION, 2014, 91 (07) : 1058 - 1063
  • [47] An automated framework for NMR chemical shift calculations of small organic molecules
    Yasemin Yesiltepe
    Jamie R. Nuñez
    Sean M. Colby
    Dennis G. Thomas
    Mark I. Borkum
    Patrick N. Reardon
    Nancy M. Washton
    Thomas O. Metz
    Justin G. Teeguarden
    Niranjan Govind
    Ryan S. Renslow
    Journal of Cheminformatics, 10
  • [48] An automated framework for NMR chemical shift calculations of small organic molecules
    Yesiltepe, Yasemin
    Nunez, Jamie R.
    Colby, Sean M.
    Thomas, Dennis G.
    Borkum, Mark I.
    Reardon, Patrick N.
    Washton, Nancy M.
    Metz, Thomas O.
    Teeguarden, Justin G.
    Govind, Niranjan
    Renslow, Ryan S.
    JOURNAL OF CHEMINFORMATICS, 2018, 10
  • [49] Hierarchical Analysis of Bioactive Matched Molecular Pairs, Encoded Chemical Transformations, and Associated Substructures
    Hu, Ye
    Bajorath, Juergen
    MOLECULAR INFORMATICS, 2016, 35 (10) : 483 - 488
  • [50] Mental models of chemical transformations. Their construction by utilizing a virtual environment in a preparatory course
    Pilar de Borbon, Liliana
    Fernanda Ozollo, Maria
    VIRTUALIDAD EDUCACION Y CIENCIA, 2014, 5 (09): : 9 - 32