Poster Icqc

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gopakumargeetha

Technologie Formation

Relativistic Many Body studies in molecules - An application of PT odd effects (EDM) in YbF/BaF systems ,[object Object],[object Object],[object Object],[object Object]

Abstract ,[object Object],[object Object],[object Object],[object Object]

Introduction ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],S edm e

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Form of PT-odd Interaction operator ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Step by step coding procedure ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

Ground state calculations in YbF molecule ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],B(cm-1) Ω (cm-1) R (A) Method - 529 2.051 Malaya - 502 2.016 Expt 0.2476 596 1.994(.02) RASCI 0.2498 582.9 1.985(.03) CASPT2 0.2377 552.8 2.034(.018) CASCI 0.2369 545 2.038(.022) DF F Yb F - Yb +

Ground state calculations in BaF molecule ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],B(cm-1) Ω (cm-1) R (A) Method - 2.16 Expt 0.2498 534.4 2.246 CASPT2 0.2377 429 2.276 CASCI 0.2369 427 2.278 DF

BaF using less active space and more diffused orbitals ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],B(cm-1) ω (cm-1) R (A) Method - 2.16 Expt 0.203 897 2.23 CASPT2 0.194 369.7 2.28 CASCI 0.194 369.7 2.28 DF

Conclusions ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

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