Three ab initio calculations (HF/6-3IG, HF/6-3IG*, and HF/6-3IG**) on 2,4,6-trinitrotoluene were made, The results compare well with xray data, except dihedral angles of NO2 relative to the plane of the benzene ring. The deviations are attributed to packing forces and steric effects in the crystal. The most stable structure was a torsional angle 10° of the methyl top with the benzene ring, unlike toluene. The rotational barriers of the methyl top and the 4-nitro group are small. Hydrogen bonding, dipole moments and total atomic charges arc calculated. 相似文献
This document presents theoretical considerations about the solution of dynamic optimization problems integrating the Benders Theory, the Dynamic Programming approach and the concepts of Control Theory. The so called Generalized Dual Dynamic Programming Theory (GDDP) can be considered as an extension of two previous approaches known as Dual Dynamic Programming (DDP): The first is the work developed by Pereira and Pinto [3–5], which was revised by Velásquez and others [8,9]. The second is the work developed by Read and others [2,6,7]. 相似文献
Let g be a Lie algebra all of whose regular subalgebras of rank 2 are type A1×A1, A2, or C2, and let B be a crystal graph corresponding to a representation of g. We explicitly describe the local structure of B, confirming a conjecture of Stembridge. 相似文献
We study Pauli-Fierz Hamiltonians-self-adjoint operators describing a small quantum system interacting with a bosonic field. Using quadratic form techniques, we extend the results of Dereziński-Gérard and Gérard about the self-adjointness, the location of the essential spectrum and the existence of a ground state to a large class of Pauli-Fierz Hamiltonians. 相似文献
The non-commutative (NC) CP(1) model is studied from field theory perspective. Our formalism and definition of the NC CP(1) model differs crucially from the existing one [Phys. Lett. B 498 (2001) 277, hep-th/0203125, hep-th/0303090].
Due to the U(1) gauge invariance, the Seiberg–Witten map is used to convert the NC action to an action in terms of ordinary spacetime degrees of freedom and the subsequent theory is studied. The NC effects appear as (NC parameter) θ-dependent interaction terms. The expressions for static energy, obtained from both the symmetric and canonical forms of the energy momentum tensor, are identical, when only spatial noncommutativity is present. Bogomolny analysis reveals a lower bound in the energy in an unambiguous way, suggesting the presence of a new soliton. However, the BPS equations saturating the bound are not compatible to the full variational equation of motion. This indicates that the definitions of the energy momentum tensor for this particular NC theory (the NC theory is otherwise consistent and well defined), are inadequate, thus leading to the “energy crisis”.
A collective coordinate analysis corroborates the above observations. It also shows that the above mentioned mismatch between the BPS equations and the variational equation of motion is small. 相似文献
We study a leader follower game with two players: a terrorist and a state where the later one installs facilities that provide support in case of a terrorist attack. While the Terrorist attacks one of the metropolitan areas to maximize his utility, the State, which acts as a leader, installs the facilities such that the metropolitan area attacked is the one that minimizes her disutility (i.e., minimizes ‘loss’). We solve the problem efficiently for one facility and we formulate it as a mathematical programming problem for a general number of facilities. We demonstrate the problem via a case study of the 20 largest metropolitan areas in the United States. 相似文献