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- Title
Interaction-induced electric (hyper)polarizability in the dihydrogen-neon pair: basis set and electron correlation effects.
- Authors
Haskopoulos, Anastasios; Maroulis, George; Bancewicz, T.
- Abstract
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 a0, the interaction-induced mean first hyperpolarizability varies for 5 < R/a0 < 10 asβ¯intR‐β¯intRe/e3a03Eh−2=−0.91R‐Re+0.50R‐Re2-0.13R‐Re3+0.01R‐Re4.<graphic></graphic>Again, at the CCSD level, but for the L-shaped configuration around the respective potential minimum of 6.572 a0, this property varies for 5 < R/a0 < 10 asβ¯intR‐β¯intRe/e3a03Eh−2=−1.33R‐Re+0.75R‐Re2−0.20R‐Re3+0.02R‐Re4.<graphic></graphic>Interaction-induced mean dipole polarizability (a¯<inline-graphic></inline-graphic>) for the T-shaped configuration of H2-Ne calculated at the SCF, MP2, and CCSD levels of theory<graphic></graphic>
- Subjects
ELECTRIC polarizability; ELECTRON configuration; GAUSSIAN basis sets (Quantum mechanics); DIPOLE moments; ELECTRIC properties
- Publication
Journal of Molecular Modeling, 2018, Vol 24, Issue 9, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-018-3801-x