skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Abstract

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:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
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
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

Citation Formats

Bhaskaran-Nair, Kiran, Kowalski, Karol, Moreno, Juana, Jarrell, Mark, and Shelton, William A. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70. United States: N. p., 2014. Web. doi:10.1063/1.4891934.
Bhaskaran-Nair, Kiran, Kowalski, Karol, Moreno, Juana, Jarrell, Mark, & Shelton, William A. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70. United States. doi:10.1063/1.4891934.
Bhaskaran-Nair, Kiran, Kowalski, Karol, Moreno, Juana, Jarrell, Mark, and Shelton, William A. Thu . "Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70". United States. doi:10.1063/1.4891934.
@article{osti_1170061,
title = {Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70},
author = {Bhaskaran-Nair, Kiran and Kowalski, Karol and Moreno, Juana and Jarrell, Mark and Shelton, William A.},
abstractNote = {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.},
doi = {10.1063/1.4891934},
journal = {Journal of Chemical Physics, 141(7):Article No. 074304},
number = ,
volume = ,
place = {United States},
year = {Thu Aug 21 00:00:00 EDT 2014},
month = {Thu Aug 21 00:00:00 EDT 2014}
}