Search results for "Rotational partition function"
showing 6 items of 6 documents
Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+ and BO
2013
The quantum-chemical protocol for computing Born-Oppenheimer breakdown corrections to rotational constants in the case of diatomic molecules is extended to open-shell species. The deviation from the Born-Oppenheimer equilibrium rotational constant is obtained by considering three contributions: the adiabatic correction to the equilibrium bond distance, the electronic contribution to the moment of inertia requiring the computation of the rotational g-tensor, and the so-called Dunham correction. Values for the Born-Oppenheimer breakdown parameters of CN, CO+, and BO in their (2)sigma(+) electronic ground states are reported based on coupled-cluster calculations of the involved quantities and …
Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level.
2007
An implementation of the gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster (CC) level is presented. The properties of interest are obtained as second derivatives of the energy with respect to the external magnetic field (in the case of the magnetizability) or with respect to magnetic field and rotational angular momentum (in the case of the rotational g tensor), while gauge-origin independence and fast basis-set convergence are ensured by using gauge-including atomic orbitals (London atomic orbitals) as well as their extension to treat rotational perturbations (rotational London atomic orbitals). The implementation within our existing …
Thouless-Valatin Rotational Moment of Inertia from the Linear Response Theory
2017
Spontaneous breaking of continuous symmetries of a nuclear many-body system results in appearance of zero-energy restoration modes. Such modes introduce a non-physical contributions to the physical excitations called spurious Nambu-Goldstone modes. Since they represent a special case of collective motion, they are sources of important information about the Thouless-Valatin inertia. The main purpose of this work is to study the Thouless-Valatin rotational moment of inertia as extracted from the Nambu-Goldstone restoration mode that results from the zero-frequency response to the total angular momentum operator. We examine the role and effects of the pairing correlations on the rotational cha…
Quantum-chemical calculation of Born–Oppenheimer breakdown parameters to rotational constants
2010
The paper describes how Born–Oppenheimer breakdown parameters for the rotational constants of diatomic molecules can be determined via quantum-chemical computations. The deviations from the Born–Oppenheimer equilibrium values are accounted for by considering the adiabatic correction to the equilibrium bond distances, the electronic contribution to the rotational constant via the rotational g tensor, and the so-called Dunham correction, which can be computed directly from a polynomial expansion of the potential curve around the equilibrium distance. Calculations for HCl, SiS, and HF demonstrate the accuracy that can be achieved in the theoretical treatment of the considered Born–Oppenheimer …
The distribution of the rotational transition strength in warm nuclei studied through γ-ray correlations
1995
Abstract The study of damping of rotational motion applying te rotational plane mapping (RPM) method is presented and discussed. The aim of this technique is to extract the distribution of the rotational transition strength from an analysis of the shape of the “central valley” of two- and three-dimensional γ-ray spectra. The method is applied to a triple γ-coincidence data set of 162,163Tm nuclei formed in 37Cl+130Te reactions. The rotational transition strength is obtained as a function of rotational frequency for selected regions of entry states, and the width is found to be rather constant and approximately equal to 80 keV. This value is significantly smaller than the value predicted the…
Rotational Three-Body Resonances: A New Adiabatic Approach
2001
In the standard adiabatic approach the motion of the fast, light particle (electron) is treated so as to produce an effective potential that governs the motion of the heavy particles (nuclei). The rotational degrees of freedom are then taken into account by adding the centrifugal J(J + 1)-term to the channel potentials and introducing rotational (Coriolis) couplings into conventional close-coupling calculations. Of course, a perturbative treatment of the rotational motion is justified only provided the rotational energy is sufficiently small. If, however, the rotation is as energetic as the motion of the fast particle, both motions should be treated on the same footing in order to produce s…