Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physreva.43.2591 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Coupled Cluster and Time-Dependent Density Functional Theory Description of Inner Shell Photoabsorption Cross Sections of Molecules.
J Chem Theory Comput
October 2018
UFRJ - Universidade Federal do Rio de Janeiro, Instituto de Química, Av. Athos da Silveira Ramos, 149 , Rio de Janeiro 21941-909 , Brasil.
Near K-edge photoabsorption cross section spectra of a number of molecules, namely, water, ammonia, acetone, acetaldehyde, furan, and pyrrole, were obtained at the nitrogen, oxygen, and carbon K-edges with the Coupled Cluster ansatz (CC) and with the Time-Dependent Density Functional Theory (TDDFT) by treating the inner shell excitations as individual channels, separated from the valence part of the spectrum. The discretized electronic pseudospectrum, obtained with quadratically integrable basis sets ( a.k.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!