DVR3D: programs for fully pointwise calculation of vibrational spectra
نویسندگان
چکیده
DVR3D calculates rotationless (J = 0) vibrational energy levels and wavefunctions for triatomic systems using scattering (Jacobi) coordinates, or optionally unsymmetrised Radau coordinates, for a given potential energy surface. The program uses a discrete variable representation (DVR) based on Gauss—Legendre and Gauss—Laguerre quadrature for all 3 internal coordinates and thus yields a fully pointwise representation of the wavefunctions. Successive diagonalisation and truncation is implemented for 4 of the possible 6 possible coordinate orderings. DVR3D is best used for problems for which many (several hundred) vibrational states are required. Given appropriate dipole surfaces, the accompanying program DIPJODVR computes vibrational band intensities for wavefunctions generated by DVR3D.
منابع مشابه
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The program...
متن کاملAB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...
متن کاملPreparatory work for C 3 line - list calculation
The goal of this dissertation is to study the infrared absorption spectrum of the C 3 (carbon three) molecule. In particular, the aim is to investigate its ground electronic state up to 12.500 cm −1 , as this affects the atmospheres of cool C-rich stars. The linear C 3 molecule shows very unusual properties for a linear molecule: a high degree of floppiness, no permanent dipole moment and a str...
متن کاملA Program Suite for the Calculation of Ro-vibrational Spectra of Triatomic Molecules
A program suite for the calculation of ro-vibrational eigenfunctions of triatomic molecules is presented. The suite enables first principles calculations — starting from a set of basis functions and electronic potential energy and dipole surfaces — of the energy levels, transition frequencies and synthetic stick spectra to be made. The suite is based around the main driver program TRIATOM. This...
متن کاملTheoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin
Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized Gradient Approximation methods developed by Perdew and Wang (GGA-PW91) and Becke-Lee-Yang-Parr (GGA-BLYP) in the gas phase and solution media. The local reactivity of thes...
متن کامل