Search results for "ROTATIONAL"
showing 10 items of 381 documents
Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential
2002
The first three-dimensional ab initio intermolecular potential energy surface of the Ar–CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set extended with a (3s3p2d1f1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm−1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of highe…
Study of the benzene⋅N2 intermolecular potential-energy surface
2003
The intermolecular potential-energy surface pertaining to the interaction between benzene and N2 is investigated theoretically and experimentally. Accurate intermolecular interaction energies are evaluated for the benzene–N2 van der Waals complex using the coupled cluster singles and doubles including connected triples [CCSD(T)] method and the aug-cc-pVDZ basis set extended with a set of 3s3p2d1f1g midbond functions. After fitting the energies to an analytic function, the intermolecular Schrödinger equation is solved to yield energies, rotational constants, and Raman-scattering coefficients for the lowest intermolecular levels of several benzene–N2 isotopomers. Experimentally, intermolecula…
Computational and experimental investigation of intermolecular states and forces in the benzene-helium van der Waals complex
2003
A study of the intermolecular potential-energy surface (IPS) and the intermolecular states of the perprotonated and perdeuterated benzene–He complex is reported. From a fit to ab initio data computed within the coupled cluster singles and doubles including connected triples model for 280 interaction geometries, an analytic IPS including two- to four-body atom–atom terms is obtained. This IPS, and two other Lennard-Jones atom–atom surfaces from the literature, are each employed in dynamically exact (within the rigid-monomer approximation) calculations of J = 0 intermolecular states of the isotopomers. Rotational constants and Raman-scattering coefficients for intermolecular vibrational trans…
Analysis of factors determining thermal changes at osteotomy site in dental implant placement - An in-vitro study
2021
Background Heat generation during osteotomy site preparation is a crucial factor that determines the success of dental implant placement. Among the factors that affect the heat generation, drilling speed, hand pressure and coolant temperature are independent variables. However, a relation between these three parameters and their optimal values required for the maximum outcome has not been studied so far. This study aims at finding out a relation between these factors in order to derive the optimum balance required, using an in vitro study. Material and methods This in vitro experiment was performed on bovine femur. A total of 72 drillings were undertaken with the aid of a physiodispenser mo…
ChemInform Abstract: An ab initio CI Study on the Rotational Barrier of the Allyl Anion.
1986
All-electron and pseudopotential non-empirical calculations have been performed on C 2v and C s (syn, anti) allyl anion conformations. Using a double-zeta valence-shell basis set within the Epstein-Nesbet definition of the unperturbed Hamiltonian, a value about 19 kcal/mol is found for the barrier to rotation of the allyl anion. This value is the theoretical value obtained with greater accuracy, and the lowest one for the rotational barrier.
Bifurcations of links of periodic orbits in non-singular Morse–Smale systems with a rotational symmetry on S3
2000
Abstract In this paper we consider a rotational symmetry on a non-singular Morse–Smale (NMS) system analyzing the restrictions this symmetry imposes on the links defined by the set of its periodic orbits and to the appearance of local generic codimension one bifurcations in the set of NMS flows on S 3 . The topological characterization is obtained by writing the involved links in terms of Wada operations. It is also obtained that symmetry implies that in general bifurcations have to be multiple. On the other hand, we also see that there exists a set of links that cannot be related to any other by sequences of this kind of bifurcation.
The hyperfine structure in the rotational spectrum of water: Lamb-dip technique and quantum-chemical calculations
2009
Seven ortho rotational transitions have been recorded for the main isotopic species of water in the mil- limeter- and submillimeter-wave region using the Lamb-dip technique in order to resolve the hyperfine structure due to the hydrogens and to provide accurate hyperfine constants. The experimental determi- nation has been supplemented by high-level quantum-chemical calculations of the hyperfine parameters thereby focusing in particular on a systematic study of the basis-set convergence and on vibrational effects.
The rotational spectrum of trans-DCOOD: Lamb-dip measurements, THz spectroscopy and quantum-chemical calculations
2011
Abstract The rotational spectrum of the bi-deuterated isotopologue of trans-formic acid, trans-DCOOD, was recorded at sub-Doppler resolution in the millimeter- and sub-millimeter-wave region using the Lamb-dip technique. The hyperfine structure due to the deuterium nuclei could be resolved and accurate hyperfine constants were derived. The experimental determination of the deuterium quadrupole-coupling constants was supported by high-level quantum-chemical calculations at the coupled-cluster level using large atomic-orbital basis sets. The Lamb-dip measurements were also supplemented by THz Doppler-limited measurements in order to extend the predictive capability of the available spectrosco…
Quantum-chemical calculation of spectroscopic parameter for rotational spectroscopy
2010
This review provides a computational chemist’s perspective of rotational spectros- copy and discusses the theoretical background and application of state-of-the-art quantum-chemical methods for the accurate determination of the relevant spectroscopic parameters.
Rotational quenching of monodeuterated water by hydrogen molecules
2011
Cross sections and rate coefficients for low lying rotational transitions in HDO induced by para and ortho-H(2) collisions are presented for the first time. Calculations have been performed at the close-coupling and coupled-states levels with the deuterated variant of the H(2)O-H(2) interaction potential of Valiron et al. [J. Chem. Phys., 2008, 129, 134306]. Rate coefficients are presented for temperatures between 5 and 100 K and are compared to the corresponding rates for H(2)O and D(2)O. Significant differences caused by the isotopic substitution, in particular the C(2v) symmetry breaking, are observed. Finally, our rates are found to be significantly larger (by up to three orders of magn…