位置：成果数据库 > 期刊 > 期刊详情页
Ab Initio Study on the Ground and Low-Lying States of BAlk (Alk = Li, Na, K) Molecules
  • ISSN号：1089-5639
  • 期刊名称：Journal of Physical Chemistry A (J. Phys.Chem. A)
  • 时间：2014.10.2
  • 页码：9148-9156
  • 相关项目：超冷温度下分子反应碰撞势能函数
作者： Yang, Chuan-Lu|Wang, Mei-Shan|Ma, Xiao-Guang|Liu, Wen-Wang|
同期刊论文项目
超冷温度下分子反应碰撞势能函数
期刊论文 83 获奖 12
同项目期刊论文
A full-dimensional analytical potential energy surface for the F + CH4 -> HF+CH3 reaction
Potential energy curve study on the 3Π electronic states of Ga？ (？= F, Cl, and Br) molecules
Quasi-Classical Trajectory Study of the N(D-2) + H-2(X-1 Sigma(+)(G)) -> NH(X-3 Sigma(-)) + H(S-2
Electronic transport properties of tetracyclopentadienyl modified with C and Si atoms
Construction of analytic functions for the potential energy curves, dipole moments, and transition d
Improved techniques for the calculation of ab initio ion-neutral interaction potentials: application
Isothermal Crystallization of Short Polymer Chains Induced by the Oriented Slab and the Stretched Bu
Effects of collision energy on stereodynamics of N(D-2) + D-2(X-1 Sigma(+)(g)) -> ND(X-3 Sigma(-)
The effect of inner-shell electrons on the ground and low-lying excited states of KLi: Ab initio stu
First-principles analysis of the effect of contact sites on electronic transport properties of diami
Analytical potential energy functions and spectroscopic properties for the ground and low-lying exci
Effects of collision energy on stereodynamics of N(D-2) + D-2(X-1 Sigma(+)(g)) -> ND(X-3 Sigm
Controllable low-bias negative differential resistance, switching, and rectifying behaviors of dipyr
The collision energy effect on the stereodynamics of the Ca plus HCl -> CaCl plus H reaction
Energy gap tuning and optical properties of γ-Si3N4 doped with Fe,Co and Ni
Effects of silica surface on the ordered orientation of polyethylene: A molecular dynamics study
Collision energy effect on the H '+BrH (nu=0, j=0) -> H ' Br+H reaction: A quasi-classi
Laser-induced dissociation dynamics of triatomic molecule in electronic excited states: A full-dimen
Geometry, Electronic Properties and Magnetism of BemOn, (m + n=3, 4, 5) Clusters
Novel optical properties of gamma-Si3N4 with B dopant
Controlling the electronic transport properties of the tetrapyrimidinyl molecule with atom modified
Effect of the reagent vibration on stereodynamics of the reaction Ca plus HCl -> CaCl plus H
Collision energy effect on the H '+BrH (nu=0, j=0) -> H ' Br+H reaction: A quasi-
Enhancing the visible-light absorption of TiO2 with the use of key N, Co, and Na dopant concentratio
Energy gap tuning and optical properties of gamma-Si3N4 doped with Fe, Co and Ni
Potential energy curves and spectroscopic properties of X-2 Sigma(+) and A(2)Pi states of (CN)-C-13-
Dynamic Mechanism of Single-Stranded DNA Encapsulated into Single-Wall Carbon Nanotubes: A Molecular
Tuning the band gap and optical properties of gamma-Si3N4 with rare earth element Ce
Potential energy curve study on the (3)Pi electronic states of GaX (X = F, Cl, and Br) molecules
Dynamic mechanism of HIV replication inhibitor peptide encapsulated into carbon nanotubes
The theoretical study of the ground electronic states of GaX (X = F, Cl, and Br) molecules
A full-dimensional analytical potential energy surface for the F + CH4 -> HF+CH3 reaction
Nonbond interactions between graphene nanosheets and polymers: a computational study
Spontaneous nanoinjection with carbon nanotubes: a molecular dynamics simulation study
Effects of electrode orientation on the transport properties of pyridine-terminated dithienylethene
Theoretical investigation of the laser cooling of a LiBe molecule
Theoretical investigation of adsorption and dissociation of H-2 on cluster Al6Si
Novel properties of gamma-Si3N4 with C, O and F dopants
The novel optical properties of CdS caused by concentration of impurity Co
An ab initio study of the ground and low-lying excited states of KBe with the effect of inner-shell
Effect of doping Fe and Si on electronic structure and optical Properties of CdS
Quasi-Classical Trajectory Study of the N(2D) + H2(X1ΣG +) → NH(X3Σ&
Dynamic mechanism for encapsulating two HIV replication inhibitor peptides with carbon nanotubes
同位素取代和碰撞能对N（4S）＋H2反应立体动力学性质的影响
同位素对Ca＋HCl，Ca＋DCl，Ca＋TCl反应立体动力学性质的影响