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141.
142.
利用线性组合算符和幺正变换相结合的方法,研究了声子色散对极性晶体中磁极化子基态能量的影响.计及纵光学(LO)声子色散,在抛物近似下导出了极性晶体中磁极化子基态能量随电子-纵光学声子耦合常数、回旋共振频率和声子色散系数的变化关系.数值计算结果表明磁极化子基态能量随声子色散系数和电子-纵光学声子耦合常数的增大而减小,随回旋共振频率增大而增大. 相似文献
143.
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146.
. Molecular matrix elements of a physical operator are expanded in terms of polycentric matrix elements in the atomic basis
by multiplying each by a geometrical factor. The number of terms in the expansion can be minimized by using molecular symmetry.
We have shown that irreducible tensor operators can be used to imitate the actual physical operators. The matrix elements
of irreducible tensor operators are easily computed by choosing rational irreducible tensor operators and irreducible bases.
A set of geometrical factors generated from the expansion of the matrix elements of irreducible tensor operator can be transferred
to the expansion of the matrix elements of the physical operator to compute the molecular matrix elements of the physical
operator. Two scalar product operators are employed to simulate molecular two-particle operators. Thus two equivalent approaches
to generating the geometrical factors are provided, where real irreducible tensor sets with real bases are used.
Received: 3 September 1996 / Accepted: 19 December 1996 相似文献
147.
The exchange part of the usual Hartree-Fock potential in the unrestricted Hartree-Fock (UHF) theory is suitablyaveraged to construct an, average one-electron model Hamiltonian which generates a set of spin-restricted one-electron orbitals in
a self-consistent manner. These orbitals are then used to calculate the electronic energy of the open-shell system by using
the proper functional form for the energy which handles the exchange terms correctly. The eigenvalues ofF
av can be used for calculating either the spin-polarised or spin-averaged ionisation potentials of different orbitals at theKoopmans’ theorem level of approximation. Comparison ofE
ac with the UHF-energy shows thatE
UHF<E
ac in each case revealing some kind of an upper bound nature ofE
ac. An approximate variational argument is given. Relationship of our model with the hyper-Hartree-Fock theory of slater is
explored and the general problem of eliminating ‘self-interaction’ terms in average Fock-operator based theories is discussed. 相似文献
148.
Mark D. Gould Christopher Taylor Stephen K. Wolff Graham S. Chandler Dylan Jayatilaka 《Theoretical chemistry accounts》2008,119(1-3):275-290
Formulae for hermitian operators representing covalent, ionic, and total bond indices are derived. The eigenstates of these
operators come in pairs, and can be considered as bonding, anti-bonding and lone-pair orbitals. The form of these operators
is derived by generalising the rule that the bond order be defined as the net number of bonding electron pairs. The percentage
of covalency and ionicity of a chemical bond may be obtained, and bond indices can also be defined between groups of atoms.
The calculation of the bond indices depends only on the electron density operator, and certain projection operators used to
represent each atom in the molecule. Bond indices are presented for a series of first and second row hydrides and fluorides,
hydrocarbons, a metal complex, a Diels–Alder reaction and a dissociative reaction. In general the agreement between the bond
indices is in accord with chemical intuition. The bond indices are shown to be stable to basis set expansion. 相似文献
149.
《Journal of Nonlinear Mathematical Physics》2013,20(1):161-178
In this paper, we give a unified construction of the recursion operators from the Lax representation for three integrable hierarchies: Kadomtsev–Petviashvili (KP), modified Kadomtsev–Petviashvili (mKP) and Harry Dym under n-reduction. This shows a new inherent relationship between them. To illustrate our construction, the recursion operator are calculated explicitly for 2-reduction and 3-reduction. 相似文献
150.