Decay Processes in Cationic Alkali Metals in Microsolvated Clusters: A Complex Absorbing Potential Based Equation-of-Motion Coupled Cluster Investigation.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01036
Abstract: We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized metals (Li+, Na+, K+) microsolvated by… read more here.
Keywords: potential based; absorbing potential; decay processes; equation motion ... See more keywords
Nonorthogonal basis adapted parameter-free complex absorbing potential and its application to open-boundary cluster model
Sign Up to like & getrecommendations! Published in 2024 at "Bulletin of the Chemical Society of Japan"
DOI: 10.1093/bulcsj/uoae108
Abstract: This study extends the method of determining the complex absorbing potential (CAP) required for the open-boundary cluster model (OCM) based on the surface Green's function theory [Imamura K, Yasuike T, Sato H. Open-boundary cluster model… read more here.
Keywords: open boundary; basis; boundary cluster; model ... See more keywords