Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone

Date

2011-01-01

Author

Toffolı, Danıele
Sparta, Manuel
Christiansen, Ove

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

202
views

0
downloads

The use of B-spline basis sets is explored in the context of a vibrational program for automatic potential energy surface (PES) construction and multimode anharmonic vibrational wave function calculation. Results are compared with calculations using localized Gaussians and harmonic oscillator basis functions. Potential energy surfaces are constructed in an iterative fashion using a recently developed adaptive density-guided approach. The basis set requirements for an accurate representation of the vibrational wave functions are met by both B-spline basis sets as well as the well-known distributed Gaussian basis sets. Furthermore, the property of minimal support of the B-spline functions makes the use of B-spline basis more advantageous compared to harmonic oscillator basis functions, when combined with the adaptive procedure for PES construction used in this work. The methodology is tested for model potentials and water and subsequently applied to study vibrational states of dioxirane and diazirinone. The latter have proven to be elusive to experimental characterization and high level vibrational calculations based on accurate PES may offer a guidance for the experimental work.

Subject Keywords

B-splines, Lanczos, Vibrational, Basis

URI

https://hdl.handle.net/11511/57057

Journal

MOLECULAR PHYSICS

DOI

https://doi.org/10.1080/00268976.2010.547522

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Optimum design of high-speed flexible robotic arms with dynamic behavior constraints Oral, Süha (1997-10-01) A methodology is presented for the optimum design of robotic arms under time-dependent stress and displacement constraints by using mathematical programming. Finite elements are used in the modeling of the flexible links. The design variables are the cross-sectional dimensions of the elements. The time dependence of the constraints is removed through the use of equivalent constraints based on the most critical constraints. It is shown that this approach yields a better design than using equivalent constrain...
NUMERICAL STABILITY OF RBF APPROXIMATION FOR UNSTEADY MHD FLOW EQUATIONS Gurbuz, Merve; Tezer, Münevver (2019-01-01) In this study, the radial basis function (RBF) approximation is applied for solving the unsteady fluid flow and magnetohydrodynamic (MHD) convection flow problems with the use of explicit Euler time discretization and relaxation parameters to accelerate the convergence. The stability analysis is also carried out in terms of the spectral radius of related RBF discretized coefficient matrices. The optimal choices of the time increment, relaxation parameters and physical problem parameters are found for achiev...
Efficient analysis of phased arrays of microstrip patches using a hybrid generalized forward backward method/Green's function technique with a DFT based acceleration algorithm Bakir, Onur; Aydın Çivi, Hatice Özlem; Erturk, Vakur B.; Chou, Hsi-Tseng (Institute of Electrical and Electronics Engineers (IEEE), 2008-6) A hybrid method based on the combination of generalized forward backward method (GFBM) and Green's function for the grounded dielectric slab together with the acceleration of the combination via a discrete Fourier transform (DFT) based algorithm is developed for the efficient and accurate analysis of electromagnetic radiation/scattering from electrically large, irregularly contoured two-dimensional arrays consisting of finite number of probe-fed microstrip patches. In this method, unknown current coefficien...
An SRWNN-based approach on developing a self-learning and self-evolving adaptive control system for motion platforms Ari, Evrim Onur; Kocaoglan, Erol (2016-02-01) In this paper, a self-recurrent wavelet neural network (SRWNN)-based indirect adaptive control architecture is modified for performing speed control of a motion platform. The transient behaviour of the original learning algorithm has been improved by modifying the learning rate updates. The contribution of the proposed modification has been verified via both simulations and experiments. Moreover, the performance of the proposed architecture is compared with robust RST designs performed on a similar benchmar...
Loop-based conic multivariate adaptive regression splines is a novel method for advanced construction of complex biological networks Ayyıldız Demirci, Ezgi; Purutçuoğlu Gazi, Vilda; Weber, Gerhard Wilhelm (2018-11-01) The Gaussian Graphical Model (GGM) and its Bayesian alternative, called, the Gaussian copula graphical model (GCGM) are two widely used approaches to construct the undirected networks of biological systems. They define the interactions between species by using the conditional dependencies of the multivariate normality assumption. However, when the system's dimension is high, the performance of the model becomes computationally demanding, and, particularly, the accuracy of GGM decreases when the observations...

Citation Formats

D. Toffolı, M. Sparta, and O. Christiansen, “Accurate multimode vibrational calculations using a B-spline basis: theory, tests and application to dioxirane and diazirinone,” MOLECULAR PHYSICS, pp. 673–685, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57057.