LEEDMOL

← Ferramentas

DVRKing (web)

released

Solve the 1D vibrational Schrödinger equation of a diatomic molecule in your browser: upload a potential energy curve, get the vibrational levels, spectrum and spectroscopic constants — no install.

Downloadable version Repository

DVRKing (web) runs the DVRKing sinc-DVR solver entirely in your browser through Pyodide — Python is downloaded into the page and your file never leaves your machine.

How to use it

  1. Prepare a CSV with two columns — internuclear distance r and potential energy V.
  2. Enter the reduced mass (in amu or electron masses).
  3. Optionally force the units of r and V; leave on detect to read them from the CSV.
  4. Run. The first run downloads the Python runtime (~36 MB, cached afterwards); results are the vibrational levels, the spectrum and the spectroscopic constants in cm⁻¹, with a downloadable report.

Prefer the command line, or need the PDF report? The downloadable DVRKing program does the same from your terminal.

Identifique-se para usar esta ferramenta.

Guardamos apenas seu nome, e-mail e instituição — e qual ferramenta você abriu — para manter estatísticas de uso (quantos usuários, quais instituições, com que frequência cada ferramenta é usada). Nenhum arquivo, log ou dado enviado à ferramenta é armazenado: sua pesquisa continua privada. Tudo roda no seu navegador.

Achou um bug? Reporte

Créditos

LEEDMOL no GitHub