the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

We consider the C*-algebraRq generated by the representation of the q-commutation relations on the twisted Fock space. We construct a canonical unitary U (= U(q)) from the twisted Fock space to the usual Fock space, such that URqU∗ contains the extended Cuntz algebra R0, for all q ∈ (−1, 1). We prove the equality URqU∗ = R0 for q satisfying: q < 1− 2|q|+ 2|q| − 2|q| + · · ·+ 2(−1)k|q|k2 + · · ·...

We present the Hartree-Fock approximation method for the many-body problems in Quantum Mechanics cor r esponding to the interaction of neutrons and protons We study the vanous farms of Hartree-Fock équations, the questions related to spin-dependence and spin-orbtt forces, symmetries of the nucleus and symmetry breakings and time-dependent Hartree-Fock équations AMS (MOS) Subject Classifications...

The Fock space of bosons and fermions and its underlying superalgebra are represented by algebras of functions on a superspace. We define Gaussian integration on infinite dimensional superspaces, and construct superanalogs of the classical function spaces with a reproducing kernel – including the Bargmann-Fock representation – and of the Wiener-Segal representation. The latter representation re...

The direct ~recomputation of two-electron integrals! implementation of the gauge-including atomic orbital ~GIAO! and the CSGT ~continuous set of gauge transformations! methods for calculating nuclear magnetic shielding tensors at both the Hartree-Fock and density functional levels of theory are presented. Isotropic C, N, and O magnetic shielding constants for several molecules, including taxol ...

Cumulants of noncommutative random variables arising from Fock space constructions are considered. In particular, simplified calculations are given for several known examples on q-Fock spaces. In the second half of the paper we consider in detail the Fock states associated to characters of the infinite symmetric group recently constructed by Bożejko and Guta. We express moments of multidimensio...

On the level-1 Fock space modules of the algebra Uq(ŝln) we define a level-0 action U0 of the Uq(ŝln), and an action of an abelian algebra of conserved Hamiltonians commuting with the U0. An irreducible decomposition of the Fock space with respect to the level-0 action is derived by constructing a base of the Fock space in terms of the Non-symmetric Macdonald Polynomials. e-mail: takemura@kurim...

Nicolas Privault Abstract The aim of this note is to introduce a calculus on Fock space with its probabilistic interpretations, and to give a detailed presentation of the associated quantum Itô formula. Calcul sur l’espace de Fock et une formule d’Itô non-commutative anticipante Résumé Le but de cette note est d’introduire un calcul sur l’espace de Fock et de donner une présentation détaillée d...

A b s t r a c t . In [S], [KMS] the semi-infinite wedge construction of level 1 Uq(A (1)) Fock spaces and their decomposition into the tensor product of an irreducible Uq(A(1))-module and a bosonic Fock space were given. Here a general scheme for the wedge construction of q-deformed Fock spaces using the theory of perfect crystals is presented. Let Uq(fJ) be a quantum affine algebra. Let V be a...