Title: Spectroscopic constants for third-row diatomics, calculated with single- and multi-reference methods

Black JA, Knowles PJ (2017). Spectroscopic constants for third-row diatomics, calculated with single- and multi-reference methods. Cardiff University. http://doi.org/10.17035/d.2017.0038224345

Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2017
Coverage start date: 01/03/2017
Coverage end date: 01/05/2017
Data format: .csv, .zip
Software Required: None
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2017.0038224345


First and second vibrational harmonic constants have been calculated for 10, third-row, diatomic molecules. Also included in this dataset are equilibrium bond lengths and energies for each diatomic. These have been calculated by constructing a potential energy curve for each computational method and fitting a polynomial to each curve. The degree and number of points of the polynomial was increased until the quantities converged.

Potential energy curves were calculated with traditional coupled-cluster theory (CCSD(T)), quasi-variational coupled-cluster methods (OQVCCD(T), OQVCCDR(T), OQVCCDAR(T)), distinguishable cluster approximation (DCSD), parametrised coupled-cluster (pCCSD), multireference configuration interaction (MRCI, MRCI+Q) and CCSD(T) with relativity and core correlation effects. All calculations were extrapolated between cc-pVQZ and cc-pV5Z basis sets.

This dataset includes a .zip archive one text file in the comma-separated value (.csv) format. The columns of the data represent the system, method, equilibrium bond length in angstom (R_e), first vibrational constant in cm^-1 (w_e), second vibrational constant in cm^-1 (w_e x_e) and equilibrium energy in hartree (E_n).

Also included in eh .zip file are all the Molpro input files used in the calculations.

Research results based upon these data are published at http://doi.org/10.1063/1.5006037

Related Projects

Last updated on 2019-01-08 at 09:19