Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na)-Reference-Cited by-同舟云学术

Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na)

Published:2016 Issue:18 Volume:18 Page:12505-12520
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Banerjee Paramita¹²³⁴,Nandi Prasanta K.¹²³⁴

Affiliation:

1. Department of Chemistry

2. Indian Institute of Engineering Science and Technology

3. Howrah-711103

4. India

Abstract

The ground state structures and NLO properties of a number of alkaline earth metal complexes end-capped with NA₂ groups (A = H, Li, Na) are calculated by employing the CAM-B3LYP, wB97XD and B2PLYP functionals along with MP2 and CCSD(T) for 6-311++G(d,p), 6-311++G(3df,3pd), aug-cc-pVTZ, aug-pc-2 and Hypol basis sets.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP07661G

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