The structure and the large nonlinear optical properties of Li@ Calix [4] pyrrole
W Chen, ZR Li, D Wu, Y Li, CC Sun… - Journal of the American …, 2005 - ACS Publications
A new compound with electride characteristics, Li@ calix [4] pyrrole, is designed in theory.
The Li atom in Li@ calix [4] pyrrole is ionized to form a cation and an excess electron anion …
The Li atom in Li@ calix [4] pyrrole is ionized to form a cation and an excess electron anion …
A new generation of cool white dwarf atmosphere models. I. theoretical framework and applications to DZ stars
The photospheres of the coolest helium-atmosphere white dwarfs are characterized by
fluidlike densities. Under those conditions, standard approximations used in model …
fluidlike densities. Under those conditions, standard approximations used in model …
Ab initio pair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon
E Vogel, B Jäger, R Hellmann, E Bich - Molecular Physics, 2010 - Taylor & Francis
A recent argon–argon interatomic potential energy curve determined from quantum-
mechanical ab initio calculations and described with an analytical representation [B. Jäger …
mechanical ab initio calculations and described with an analytical representation [B. Jäger …
Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems
We propose a new strategy to solve the key equations of the many-body dispersion (MBD)
model by Tkatchenko, DiStasio Jr., and Ambrosetti. Our approach overcomes the original O …
model by Tkatchenko, DiStasio Jr., and Ambrosetti. Our approach overcomes the original O …
Theoretical Investigation of the Large Nonlinear Optical Properties of (HCN)n Clusters with Li Atom
W Chen, ZR Li, D Wu, RY Li… - The Journal of Physical …, 2005 - ACS Publications
Two new classes of (HCN) n⊙⊙⊙ Li and Li⊙⊙⊙(HCN) n (n= 1, 2, 3) clusters with the
electride characteristic are formed in theory by the metal Li atom attaching to the (HCN) n …
electride characteristic are formed in theory by the metal Li atom attaching to the (HCN) n …
The static polarizability and first hyperpolarizability of the water trimer anion: Ab initio study
W Chen, ZR Li, D Wu, FL Gu, XY Hao… - The Journal of …, 2004 - pubs.aip.org
This work predicts the extraordinary hyperpolarizability of inorganic clusters: two water trimer
anions. The first hyperpolarizabilities of (H 2 O) 3− are considerable, β 0= 1.715× 10 7 au for …
anions. The first hyperpolarizabilities of (H 2 O) 3− are considerable, β 0= 1.715× 10 7 au for …
Measurement of refractive index and equation of state in dense He, and Ne under high pressure in a diamond anvil cell
We present an accurate determination of the refractive index of hydrogen, helium, H 2 O,
and neon up to 35 GPa at ambient temperature. The experimental method is based on the …
and neon up to 35 GPa at ambient temperature. The experimental method is based on the …
[PDF][PDF] Electronic transfers and (nlo) properties predicted by ab initio methods with prove experimentally
Hartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for
benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT …
benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT …
Bond functions, basis set superposition errors and other practical issues with ab initio calculations of intermolecular potentials
FM Tao - International Reviews in Physical Chemistry, 2001 - Taylor & Francis
Intermolecular potentials determine the physical and chemical properties of matter. Quantum
mechanical calculation based on ab initio molecular orbital theory has overcome many …
mechanical calculation based on ab initio molecular orbital theory has overcome many …
Computational Aspects of Interaction Hyperpolarizability Calculations. A Study on H2···H2, Ne···HF, Ne···FH, He···He, Ne···Ne, Ar···Ar, and Kr···Kr
G Maroulis - The Journal of Physical Chemistry A, 2000 - ACS Publications
We report an extensive investigation of the interaction hyperpolarizability of a number of
model systems: the hydrogen molecule dimer, the interaction of hydrogen fluoride with a …
model systems: the hydrogen molecule dimer, the interaction of hydrogen fluoride with a …