Experimental and theoretical investigation of new hypervalent molecules LinF (n=2–4)

Ab initio prediction of novel alkalides FLi2–M–Li2F (M = Li, Na and K)

“…method reproduces the experimental value of 3.8±0.2 eV[19] which not only supports its superalkali nature but also suggests the reliability of our computational scheme. We have also shown the structure of MLi 2 F (M = Li, Na and K) formed by interaction of M atoms with Li 2 F superalkali.…”

“…This charge transfer takes place due to lower ionization potential (IP) of Li 2 F cluster, classifying it as a superalkali [10]. This hypervalent cluster has been extensively studied theoretically [10][11][12][13][14] as well as experimentally [15][16][17][18][19]. Furthermore, it has been used to design a variety of charge transfer salts possessing interesting physical and chemical properties [20][21][22][23][24][25][26].…”

Ab initio study on the structure and vibration-rotation energy levels of dilithium monofluoride

“…4,5 The value predicted in this work is close to that of 3.90 eV calculated by Yokoyama et al 4 at the CCSD͑T͒ / 6-311+G͑d͒ / / B3LYP/ 6-311+G͑d͒ level of theory, suggesting that the true value of the adiabatic ionization energy of Li 2 F must be at the upper end of its ͑large͒ experimental range. For the equilibrium configuration, the total electric dipole moment of Li 2 F is predicted in this way to be 1.17 D. Due to symmetry of the Li 2 F radical, the only nonzero component of the dipole moment lies along the b axis of the principal axis system.…”

“…1,[3][4][5][6][7][8][9][10][11][12] In the ab initio calculations, ranging from the Hartree-Fock ͑HF͒ to coupled-cluster ͑CCSD͒ level of theory, the equilibrium configuration of the Li 2 F radical was predicted to be bent, of C 2v symmetry. 1,[3][4][5][6][7][8][9][10][11][12] In the ab initio calculations, ranging from the Hartree-Fock ͑HF͒ to coupled-cluster ͑CCSD͒ level of theory, the equilibrium configuration of the Li 2 F radical was predicted to be bent, of C 2v symmetry.…”

Geometric bonding effects in the X A21, A Σ2u+, and B Π2g states of Li2F

“…The calculated triangular global minimum is confirmed by all subsequent ab initio treatments including Rehm et al, 5 Sengupta and Chandra, 6 Veličković et al 7 and most recently Koput. The more recent work on the system has focused on the deep well present on the surface or on the calculation of the thermodynamic limits and has been inspired in part by the experimental verification of a stable Li 2 F molecule by Polce 12 has identified the D ϱh isomer as being deeper in energy than the corresponding C ϱv geometry, at odds with the Struve pseudopotential calculations, though this geometry is again unstable with respect to bending motion.…”