Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method
نویسندگان
چکیده
منابع مشابه
formulation of quantum mechanics
The origin of the algebra of the non-commuting operators of quantum mechanics is explained in the general Fényes-Nelson stochastic models in which the diffusion constant is a free parameter. This is achieved by continuing the diffusion constant to imaginary values, a continuation which destroys the physical interpretation, but does not affect experimental predictions. This continuation leads to...
متن کاملNormal forms for conical intersections in quantum chemistry
In quantum chemistry, the dynamics of heavy molecules is described by Schrödinger equations with energy level crossings. These crossings generate energy transfers at leading order between the modes as was earlier noticed by Landau and Zener in the 30’s. The mathematical analysis of these transfers relies on the use of normal forms. Here, we analyze the implications of Y. Colin de Verdière’s rec...
متن کاملGeometrical Formulation of Quantum Mechanics
States of a quantum mechanical system are represented by rays in a complex Hilbert space. The space of rays has, naturally, the structure of a Kähler manifold. This leads to a geometrical formulation of the postulates of quantum mechanics which, although equivalent to the standard algebraic formulation, has a very different appearance. In particular, states are now represented by points of a sy...
متن کاملInstitute for Mathematical Physics Geometrical Formulation of Quantum Mechanics Geometrical Formulation of Quantum Mechanics
States of a quantum mechanical system are represented by rays in a complex Hilbert space. The space of rays has, naturally, the structure of a KK ahler manifold. This leads to a geometrical formulation of the postulates of quantum mechanics which, although equivalent to the standard algebraic formulation , has a very diierent appearance. In particular, states are now represented by points of a ...
متن کاملQuantum mechanics investigation of acid dissociation constant of carboxylic acids in aqueous solution
According to the Bronsted definition, any compound which has a hydrogen atom is an acid, since itmay be lost as a proton. A thermodynamical cycle is proposed to calculate absolute pKa values forBronsted acids in aqueous solution. The equilibrium of dissociation of a Bronsted acid depends onthe interaction of the acid and its conjugate base with solvent molecules. There fore the pKa valuedepends...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3593390