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Title: Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70

Discovery of fullerenes has opened a entirely new chapter in chemistry due to their wide range of properties which holds exciting applications in numerous disciplines of science. The Nobel Prize in Chemistry 1996 was awarded jointly to Robert F. Curl Jr., Sir Harold W. Kroto and Richard E. Smalley in recoginition for their discovery of this new carbon allotrope. In this letter we are reporting ionization potential and electron attachment studies on fullerenes (C60 and C70) obtained with novel parallel implementation of the EA-EOM-CCSD and IP-EOM-CCSD methods in NWChem program package.
Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1170061
Report Number(s):
PNNL-SA-101921
48197; KP1704020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics, 141(7):Article No. 074304
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
FULLERENES; CHEMISTRY; IONIZATION; ELECTRONS Equation of motion; coupled cluster; fullerenes; chemistry; ionization; electron; NWChem; Environmental Molecular Sciences Laboratory