请教各位大侠，动力学计算体系时的potential energy和non-bond energy有时候能达到1000kcal/mol以上，高于H...
力场中由以下几个部分组成,即键能(Valence),非键作用能(Non-bond)和交叉相互作用能组成(Crossterms)total valence non bo… fhzscdx.blog.163.com|基于 1 个网页 2. 非键 • 力场为各种作用能量表达(energy expression)的集成,主要由价键 (valence)势能项和非键(non-bond)作用势能项组成。最基本 … ...
A non-bonding orbital, also known as non-bonding molecular orbital (NBMO), is a molecular orbital whose occupation by electrons neither increases nor decreases the bond order between the relevant atoms. Non-bonding orbitals are the equivalent in molecular orbital theory of the lone pairs in ...
Somogyi A, Wysocki VH, Mayer I (1994) The Effect of Protonation Site on Bond Strengths in Simple Peptides: Application ofab initioand Modified Neglect of Differential Overlap Bond Orders and Modified Neglect of Differential Overlap Partitioning. J Am Soc Mass Spectrom 5: 704 Article CAS Google...
Femtochemistry: Atomic-Scale Dynamics of the Chemical Bond Using Ultrafast Lasers (Nobel Lecture) Over many millennia, humankind has thought to explore phenomena on an ever shorter time scale. In this race against time, femtosecond resolution (1 fs=10... AH Zewail - 《Angewandte Chemie ...
Nature Energy4,882–890 (2019)Cite this article 33kAccesses 39Altmetric Metrics Abstract Carbonate electrolytes are commonly used in commercial non-aqueous Li-ion batteries. However, the high affinity between the solvents and the ions and high flammability of the carbonate electrolytes limits the batt...
This model describes a 1D cavity array subject to parametric drives on each bond (described in a rotating frame set by the external pump frequency). As discussed extensively in ref. 17, this system could be realized in both quantum superconducting circuits or nonlinear quantum optical systems. ...
Paradoxical Role of the Kinetic‐Energy Operator in the Formation of the Covalent Bond The origin of chemical binding is analyzed with the help ofvariational reasoningfor the ground state of the hydrogen molecule–ion.The bond‐parallel compo... M.J. Feinberg,K Ruedenberg - 《Journal of Chemica...
As a replacement for highly flammable and volatile organic liquid electrolyte, solid polymer electrolyte shows attractive practical prospect in high-energy lithium metal batteries. However, unsatisfied interface performance and ionic conductivities are two critical challenges. A common strategy involves introduc...
reaction rate constants/ nonequilibrium effectscollisional deexcitationbond dissociation energythermal dissociationdiatomic moleculesWe have solved the master equation... H Teitelbaum - 《Chemical Physics》 被引量: 20发表: 1988年 Nonequilibrium dissociation of diatomic molecules in flows with convective and...