Ab initio computations in atoms and molecules

被引：0
|
作者：
机构：
[1] Clementi, Enrico
来源：
Clementi, Enrico | 1600年 / IBM, Armonk, NY, United States卷 / 44期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The ab initio computation for atomic and molecular wave functions is analyzed. The Roothaan-Hartree-Fock method is described for the atomic systems. Techniques for computing for many-center, two-electron matrix elements are discussed for Slater or Gaussian basis sets.
引用
收藏
相关论文
共 50 条
  • [31] Accurate evaluation of combustion enthalpy by ab-initio computations
    Amin Alibakhshi
    Lars V. Schäfer
    Scientific Reports, 12
  • [32] AB-INITIO COMPUTATIONS OF PHOTODISSOCIATION PRODUCTS OF CFC ALTERNATIVES
    TAI, S
    ILLINGER, KH
    KENNY, JE
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 98 - ENVR
  • [33] Vibrational spectra and ab initio computations of sarcosinium oxalate monohydrate
    Jothy, V. Bena
    Vijayakumar, T.
    Sajan, D.
    Jayakumar, V. S.
    Joe, I. Hubert
    LASER PHYSICS, 2006, 16 (08) : 1242 - 1252
  • [34] Prediction of New Battery Materials Based on Ab initio Computations
    Hautier, Geoffroy
    ELECTROCHEMICAL STORAGE MATERIALS: SUPPLY, PROCESSING, RECYCLING AND MODELLING (ESTORM2015), 2016, 1765
  • [35] An ab initio nuclear magnetic resonance and atoms-in-molecules study of the PO bond in phosphine oxides
    Chesnut, DB
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (40) : 10504 - 10510
  • [36] Combined empirical-model ab initio potentials for complexes of rare gas atoms with diatomic molecules
    Naumkin, FY
    Knowles, PJ
    FEMTOCHEMISTRY: ULTRAFAST CHEMICAL AND PHYSICAL PROCESSES IN MOLECULAR SYSTEMS, 1996, : 94 - 98
  • [37] XMVB*:: A program for ab initio nonorthogonal valence bond computations
    Song, LC
    Mo, YR
    Zhang, QN
    Wu, W
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (05) : 514 - 521
  • [38] Hydrogen bonding and covalent effects in binding of cisplatin to purine bases: Ab initio and atoms in molecules studies
    Robertazzi, A
    Platts, JA
    INORGANIC CHEMISTRY, 2005, 44 (02) : 267 - 274
  • [39] Predictive ab-initio computations of properties of ferroelectric materials
    Bagayoko, D
    Zhao, GL
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 1999, 13 (29-31): : 3767 - 3773
  • [40] APPROXIMATE AB INITIO CALCULATIONS ON POLYATOMIC MOLECULES
    COOK, DB
    HOLLIS, PC
    MCWEENY, R
    MOLECULAR PHYSICS, 1967, 13 (06) : 553 - &
12345