Interaction-induced electric (hyper)polarizability in the dihydrogen–neon pair: basis set and electron correlation effects

We investigated the interaction (hyper)polarizability of neon–dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCS...

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Bibliographic Details
Published in:Journal of molecular modeling 2018-09, Vol.24 (9), p.265-14, Article 265
Main Authors: Haskopoulos, Anastasios, Maroulis, George, Bancewicz, T.
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Configurations
Electric properties
International Conference on Systems and Processes in Physics
Molecular Medicine
Neon
Original Paper
T shape
Theoretical and Computational Chemistry
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Summary:We investigated the interaction (hyper)polarizability of neon–dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCSD level, for the T-shaped configuration, around the respective potential minimum of 6.437 a 0 , the interaction-induced mean first hyperpolarizability varies for 5 
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-018-3801-x