Search results for "Hamiltonian"
showing 10 items of 662 documents
The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration–rotation interaction constants
2003
A total of six high-resolution FT-IR spectra for trans-glyoxal-d2, trans-glyoxal-d1 and trans-glyoxal-13C2 were recorded with a resolution ranging from 0.003 to 0.004 cm−1. By means of a simultaneous ground state combination difference analysis for each of these isotopologues using the Watson Hamiltonian in A-reduction and Ir-representation the ground state rotational constants are obtained. An empirical equilibrium structure is determined for trans-glyoxal using these experimental ground state rotational constants and vibration–rotation interaction constants calculated at the CCSD(T)/cc-pVTZ level of theory. The least-squares fit yields the following structural parameters for trans-glyoxal…
Multireference equation-of-motion coupled cluster theory.
2012
A generalization of the equation-of-motion coupled cluster theory is proposed, which is built upon a multireference parent state. This method is suitable for a number of electronic states of a system that can be described by similar active spaces, i.e., different linear combinations of the same set of active space determinants. One of the suitable states is chosen as the parent state and the dominant dynamical correlation is optimized for this state using an internally contracted multireference coupled cluster ansatz. The remaining correlation and orbital relaxation effects are obtained via an uncontracted diagonalization of the transformed Hamiltonian, Ĥ = e(-T) Ĥe(T), in a compact multire…
ChemInform Abstract: Getting Discriminant Functions of Antibacterial Activity from Physicochemical and Topological Parameters.
2010
Linear discriminant analysis has been demonstrated to be a very useful tool in the selection and design of new drugs. Up to now we have used it through the search of a topological pattern of activity. In this work our goal is to calculate a complete set of physicochemical parameters using semiempirical (quantum chemical) calculations as well as topological indices (TIs) and try to find out any discriminant function for antibacterial activity through the combined use of both types of descriptors. The physicochemical parameters, such as heat of formation, HOMO, LUMO, dipole moment, polarizability, hyperpolarizability, PM3 generated IR vibrational frequencies, etc., were calculated using PM3 H…
The infrared spectrum of CH 3 D between 900 and 3200 cm −1 : extended assignment and modeling
2000
Abstract The high resolution infrared spectrum of CH 3 D in the region from 900 to 3200 cm −1 has been analyzed on the basis of Fourier transform spectra recorded at Kitt Peak and at Giessen. A theoretical model for an effective hamiltonian in terms of irreducible tensor operators recently adapted to symmetric top molecules has been used in order to consider simultaneously all available transitions between the lowest three polyads of the molecule: the Ground State (G.S.), the Triad (three interacting fundamental bands in the 8 μm region) and the Nonad (nine interacting bands in the 4 μm region). A preliminary simultaneous fit of 3467 Triad–G.S., 5208 Nonad–G.S., and 2487 Nonad–Triad (hot ba…
Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach.
2013
A cost-effective treatment of scalar-relativistic effects on nuclear magnetic shieldings based on the spin-free exact-two-component theory in its one-electron variant (SFX2C-1e) is presented. The SFX2C-1e scheme gains its computational efficiency, in comparison to the four-component approach, from a focus on spin-free contributions and from the elimination of the small component. For the calculation of nuclear magnetic shieldings, the separation of spin-free and spin-dependent terms in the parent four-component theory is carried out here for the matrix representation of the Dirac equation in terms of a restricted-magnetically balanced gauge-including atomic orbital basis. The resulting spin…
Integrability of the one dimensional Schrödinger equation
2018
We present a definition of integrability for the one dimensional Schroedinger equation, which encompasses all known integrable systems, i.e. systems for which the spectrum can be explicitly computed. For this, we introduce the class of rigid functions, built as Liouvillian functions, but containing all solutions of rigid differential operators in the sense of Katz, and a notion of natural boundary conditions. We then make a complete classification of rational integrable potentials. Many new integrable cases are found, some of them physically interesting.
A Multiplicity result for a class of strongly indefinite asymptotically linear second order systems
2010
We prove a multiplicity result for a class of strongly indefinite nonlinear second order asymptotically linear systems with Dirichlet boundary conditions. The key idea for the proof is to bring together the classical shooting method and the Maslov index of the linear Hamiltonian systems associated to the asymptotic limits of the given nonlinearity.
Tangential Hilbert problem for perturbations of hyperelliptic Hamiltonian systems
1999
The tangential Hilbert 16th problem is to place an upper bound for the number of isolated ovals of algebraic level curves { H ( x , y ) = const } \{H(x,y)=\operatorname {const}\} over which the integral of a polynomial 1-form P ( x , y ) d x + Q ( x , y ) d y P(x,y)\,dx+Q(x,y)\,dy (the Abelian integral) may vanish, the answer to be given in terms of the degrees n = deg H n=\deg H and d = max ( deg P , deg Q ) d=\max (\deg P,\deg Q) . We describe an algorithm producing this upper bound in the form of a primitive recursive (in fact, elementary) function of n n and d d for the particular case of hyperelliptic polynomials H ( x , y ) = y 2 + U ( x ) H(x,y)=y^2+U(x) under the additional as…
ℓ-distant Hamiltonian walks in Cartesian product graphs
2009
Abstract We introduce and study a generalisation of Hamiltonian cycles: an l-distant Hamiltonian walk in a graph G of order n is a cyclic ordering of its vertices in which consecutive vertices are at distance l. Conditions for a Cartesian product graph to possess such an l-distant Hamiltonian walk are given and more specific results are presented concerning toroidal grids.
A Loopless Generation of Bitstrings without p Consecutive Ones
2001
Let F n (p) be the set of all n-length bitstrings such that there are no p consecutive ls. F n (p) is counted with the pth order Fibonacci numbers and it may be regarded as the subsets of {1, 2,…, n} without p consecutive elements and bitstrings in F n (p) code a particular class of trees or compositions of an integer. In this paper we give a Gray code for F n (p) which can be implemented in a recursive generating algorithm, and finally in a loopless generating algorithm.