位置：成果数据库 > 期刊 > 期刊详情页
基于密度泛函理论的BeS分子基态势能函数与光谱常数研究
  • ISSN号：1000-1638
  • 期刊名称：《内蒙古大学学报：自然科学版》
  • 时间：0
  • 分类：O561.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]信阳师范学院物理电子工程学院,信阳464000
  • 相关基金：国家自然科学基金项目（10574039）;河南省教育厅自然科学研究项目（2011B140020）
作者： 熊保库[1], 陈东[1], 施德恒[1]
关键词： 原子分子物理, 势能函数, 电子结构, 基态, 振动能级, atomic and molecular , potential energy function , electronic structure , ground state vibration level
中文摘要：

捅要：利用原子分子反应静力学的有关原理，推导出了BeS分子基态的合理离解极限；采用密度泛函理论的B3I。YP方法，在相关一致基cc—PVnZ（n=2，3，4，5）及aug--cc—PVnZ（n=2，3，4，5）基组下，对BeS分子基态（X1∑1）的平衡几何、离解能和谐振频率进行了优化计算，应用优选的B3LYP／aug—cc—PVDZ对BeS分子的基态进行了单点能量扫描，采用最小二乘法拟合Murrell--Sorbie势能函数，并计算了与该态相应的光谱常数，其结果与实验符合得较好．通过求解核运动的径向薛定谔方程找到了转动量子数J=0时Bes分子基态的全部振动能级和转动惯量．

英文摘要：

The possible reasonable dissociation limits for BeS at the ground state are determined by using the principle of atomic and molecular reaction statics. The dissociation energy,equilibrium geometry and harmonic frequency of the ground state X were calculated by the B3LYP of density functional theory method at the basis sets of cc--PVnZ（nz2,3,4,5） and aug--cc--PVnZ（nz2,3, 4,5）. After scanning the whole potential curve for the ground state by using B3LYP/aug--cc-- PVDZ, a least square fitting to the Murrell--Sorbie function was obtained. At last, the spectroscopic constants（ B,ae,eZe ） are calculated according to the M--S function,they are in good agree- ment with the experimental data. By solving the radial Schrodinger equation of nuclear motion the vibration levels and inertial rotaion constant at rotational quantum number J = 0 are reported for the ground state.

同期刊论文项目
激光场中电子-原子碰撞的理论研究
期刊论文 96
同项目期刊论文
Total cross section for electron scattering by H2S and C2F6 at 30-5000 eV: Considering the geometric
Structure and analytic potential energy functions of the molecules BH2 and AIH(2)
A modification potential method for total cross section calculation of electron scattering by molecu
A modification potential method of calculating total cross sections of electrons scattering from com
Total cross sections for scattering of positron from CO, HCl, NH3 and CH4 at intermediate and high e
Accurate calculation of the elastic scattering properties of Li-7 atoms at ultralow temperatures
A modified potential method for electrons scattering total cross section calculations on several mol
双模激光场中电子-原子散射
一种考虑几何屏蔽效应的计算“电子-分子”散射总截面的可加性规则修正方法
Variable phase method used to calculate ultracold scattering properties of (LiCs)-Li-7-Cs-33
Electron-helium atom collisions in the presence of a bichromatic laser field
Geometric shielding corrections for calculation of electron scattering by CO2C2H2, CHCl3, CH2C2, CH3
A modification method of additivity rule for total cross section calculations of electron scattering
Geometric shielding correction approach for total cross sections of electron scattering by C6H6, C6F
Total cross sections of electron scattering by C4H8O, C5H10O2, C6H5F, C6H5Cl, C6F5Cl, C6H4(CHO)F and
Theoretical investigations on analytical potential energy function and spectroscopic parameters for
Geometric shielding corrections for total cross section calculations of electron scattering by CH4,
第二玻恩近似理论研究激光辅助e-Ar散射
Investigations on adiabatic potential energy curve of Li-7(2)(c(3)Sigma(+)(g))
Additivity rule for electron-molecule total cross section calculations at 50-5000 eV: A geometrical
Electron-helium scattering in free-free transitions in a bichromatic laser field
Absolute differential, elastic integral and moment transfer cross sections for electron scattering b
Calculation of the elastic scattering properties for cold and ultracold K-39 atoms in a triplet stat
Absolute differential, elastic integrated and moment transfer cross sections for electron-OCS collis
On the second Born approximation for laser-assisted e-Ar scattering
Elastic scattering of ultracold Cs-133 and Rb-85 atoms in triplet state
Total cross sections for electron scattering by CF4, CCl4, CF2Cl2, CClF3 and CFCl3 at 30-5000 eV: A
A theoretical study of the potential curves for C '(1)Delta and a(3)Pi states of BH
用耦合簇理论及相关一致五重基研究H2S(C2v,X1A′)的解析势函数
Study on wave packet dynamics of E1 ∑g＋ state of Li2 with femtosecond-resolved photoelectron spectra
中、高能电子被SO_2分子散射的微分截面、动量转移截面及弹性积分截面
一种计算中、高能电子被分子散射总截面的修正势方法
Analytical Potential Energy Function,Spectroscopic Constants and Vibrational Levels for A1Eu+ State of Dimer 7Li2
The structure and the analytical potential energy function of NH2 （X^2B1）
~7LiH分子X~1Σ~+态的平衡几何、谐振频率、离解能及其解析势能函数
BH分子高激发态的解析势能函数研究
^7Li_2分子A^1Σ_u^+态的平衡几何、离解能及其谐振频率
基态O和D原子的低能弹性碰撞及OD（X^2Π）自由基的准确解析势与分子常数
SiX2（X=H,F）分子的结构与势能函数
^ 7Li2（X^1∑^＋g）分子的振动能级、转动惯量及离心畸变常数
50—5000eV电子被C4H8O，C5H10O2，C6H5CH3和C4H8O2散射的总截面
MgB和MgB_2（~1A_1）的结构与解析势能函数
B2C（^1A1）和BC2（^2A＇）的结构与解析势能函数
中高能正电子被CO,HCl,NH3及SiH4散射的总截面
^7Li2分子2^3Ⅱu激发态的解析势能函数、振动能级及其转动惯量
^7Li2分子2^3Σg^＋激发态的解析势能函数、谐振频率及振动能级
BH2和AlH2分子的结构及其解析势能函数
利用UCCSD—FC方法研究PFn（n=-1，0，＋1）分子离子基态的势能函数
激光场中电子-氙原子散射
LiH分子基态的分析势能函数与光谱常数
Li2分子含时波包动力学的理论研究
Li2、LiH的激发态和Li2H的基态结构与势能函数
A modification potential method of calculating total cross sections of electrons scattering from complex molecules C2H6, C2F6, C6H6 and C6F6 at 100 eV-5000 eV
Ab initio calculations on the α^3∑u^＋ state properties of dimer ^7Li2
氯与甲烷和重氢甲烷反应的矢量相关研究
SiN、Si2N分子的结构与势能函数
^7LiH分子基态及若干激发态的平衡几何及垂直激发能的从头算
Accurate Analytic Potential Energy Function and Spectroscopic Study for G^1Ⅱg State of Dimer ^7Li2
Ab initio calculation on accurate analytic potential energy functions and harmonic frequencies of c^3∑g^＋ and B^1-Пu states of dimer 7Li2
OD、OT、DT分子基态的结构和解析势能函数
RbH2PO4不同相的铁电性和光学特性
Scattering properties of the ultracold ^133Cs2 triplet state
用耦合簇理论及相关一致基研究NH2自由基的解析势能函数
CF和CF2分子的结构与势能函数
Investigations on analytic potential energy function, spectroscopic parameters and vibrational manifolds （d = 0） of the SD^＋（X^3∑^-） ion
Quantum stereodynamics study for the reaction F ＋ HD
Calculation of the elastic collision properties of Na and Li atoms at ultracold temperature
Electronic structure and optical properties of the red and yellow mercuric iodides
辛算法在Ba＋HF反应准经典轨线计算中的应用
Investigations on molecular constants of the CD（X^2∏） radical and elastic collisions between ground-state C and D atoms at low temperatures
Elastic collisions between Si and D atoms at low temperatures and accurate analytic potential energy function and molecular constants of the SiD（χ^2П） radical
BH分子势能函数研究
Cl与C_3D_6H_2和C_3H_6D_2反应的立体动力学对比研究
^14NH自由基基态与第一激发单重态的结构与势能函数
^7Li2分子B^1Ⅱu及X^1∑g^＋态的准确平衡几何、离解能及谐振频率
Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 2^1Пu state of dimer ^7Li2
Elastic Scattering of Ultracold ^133Cs and SSRb Atoms in Triplet State
Absolute differential, elastic integrated and mqment transfer cross sections for electron-OCS collisions at intermediate and high energies
Calculation of the elastic scattering properties for cold and ultracold 39K atoms in a triplet state
The molecular structure and the analytical potential energy function of S2^- and S3^-
Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the 1 ＋ X^1∑g^＋ state of sodium dimer
BO2（2A1）的结构与解析势能函数
超冷温度下^6Li原子弹性散射特性研究
GaN和GaN2分子基态的结构和解析势能函数
用耦合簇理论及相关一致五重基研究OH（X^2Ⅱ）自由基的光谱性质
自由基CH和CH2的基态结构与势能函数
超低温下钠原子散射特性研究
Elastic scattering of two H（^2Sg） and N（^4Su） atoms at low temperatures and accurate spectroscopic parameters of NH （X^3∑^-） radical
Additivity rule for electron-molecule total cross section calculations at 50-5000 eV： a new geometrical approach
Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH（X^2∏） radical
BF^x（X=-1，0，＋1）分子离子基态的结构与势能函数研究
Calculation of scattering parameters for ultracold 6Li-TLi elastic collisions＊
NF^X（X=-1,0,＋1）分子离子基态的结构与势能函数
PClX(X1=1，2)分子基态的结构与势能函数
BF分子第一激发三重态的势能函数与光谱常数
期刊信息
  • 《内蒙古大学学报：自然科学版》
  • 北大核心期刊（2011版）
  • 主管单位:内蒙古自治区教育厅
  • 主办单位:内蒙古大学
  • 主编：李光鹏
  • 地址：呼和浩特市赛罕区大学西路235号
  • 邮编：010021
  • 邮箱：
  • 电话：
  • 国际标准刊号：ISSN：1000-1638
  • 国内统一刊号：ISSN：15-1052/N
  • 邮发代号:16-67
  • 获奖情况:
  • 综合性科技类核心期刊
  • 国内外数据库收录:
  • 俄罗斯文摘杂志,美国化学文摘（网络版）,美国数学评论（网络版）,德国数学文摘,英国动物学记录,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,中国北大核心期刊（2000版）
  • 被引量:6683