dc.creator | Banerjee P., Avramopoulos A., Nandi P.K. | en |
dc.date.accessioned | 2023-01-31T07:35:49Z | |
dc.date.available | 2023-01-31T07:35:49Z | |
dc.date.issued | 2019 | |
dc.identifier | 10.1016/j.cplett.2019.05.031 | |
dc.identifier.issn | 00092614 | |
dc.identifier.uri | http://hdl.handle.net/11615/71107 | |
dc.description.abstract | In the present work, a number of cyclic planar molecules M2A2 (M = Be, Mg, Ca; A = Li, Na, K)are considered to calculate second-hyperpolarizability using HF, MP2, CCSD, CCSD(T)and DFT methods and 6-311++G(d,p), Sadlej-pVTZ, aug-pc-2 and aug-cc-pVTZ basis sets. The molecules are thermodynamically stable. The diffuse electrons on alkali metals are more efficient on enhancing the magnitude of second-hyperpolarizability. The two-state model can explain the origin of second-hyperpolarizability. The rather highest magnitude of second-hyperpolarizability (107 au)of the Ca2K2 complex arises from the intense lower energy transition. The vibrational contribution to second-hyperpolarizability has been found to be significant. © 2019 Elsevier B.V. | en |
dc.language.iso | en | en |
dc.source | Chemical Physics Letters | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85066078635&doi=10.1016%2fj.cplett.2019.05.031&partnerID=40&md5=8b2a05594988bee610b541d329d8f51e | |
dc.subject | Binary alloys | en |
dc.subject | Calcium alloys | en |
dc.subject | Molecules | en |
dc.subject | Basis sets | en |
dc.subject | Cyclic compounds | en |
dc.subject | Lower energies | en |
dc.subject | Planar molecules | en |
dc.subject | Second hyperpolarizabilities | en |
dc.subject | Thermodynamically stable | en |
dc.subject | Two-state model | en |
dc.subject | Vibrational contributions | en |
dc.subject | Potassium alloys | en |
dc.subject | Elsevier B.V. | en |
dc.title | Static second-hyperpolarizability of diffuse electron cyclic compounds M2A2 (M = Be, Mg, Ca; A = Li, Na, K): Effect of basis set and electron correlation | en |
dc.type | journalArticle | en |