Ab-initio X-H potentials calculation

被引:0
|
作者
Jaidane, N
Benlakhdar, Z
Gritli, H
机构
关键词
D O I
10.1117/12.267749
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Hightly corraleted ab-initio potential curves are calculated for the fondamental states of CH, NH, OH and SK. These potentials are first used in a numerically treatment of nuclear motion then fitted with modified Morse potential functions.
引用
收藏
页码:121 / 124
页数:4
相关论文
共 50 条
  • [1] Characteristics of X-H ••• π Interactions: Ab Initio and QTAIM Studies
    Grabowski, Slawomir J.
    Lipkowski, Pawel
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (18): : 4765 - 4773
  • [2] THE TRANS-EFFECT OF LONE PAIRS ON INDIVIDUAL X-H BONDS (X=C OR N) - AN AB-INITIO STUDY
    DACOSTA, NB
    AQUINO, AJA
    RAMOS, MN
    CASTIGLIONI, C
    ZERBI, G
    [J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 111 : 19 - 25
  • [3] H-3+ - AB-INITIO CALCULATION OF VIBRATION SPECTRUM
    CARNEY, GD
    PORTER, RN
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (09): : 3547 - 3565
  • [4] AB-INITIO CALCULATION OF H2NO GEOMETRY AND HYPERFINE SPLITTINGS
    SALOTTO, AW
    BURNELLE, L
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (01): : 333 - &
  • [5] AB-INITIO METHANE DIMER INTERMOLECULAR POTENTIALS
    NAGY, J
    WEAVER, DF
    SMITH, VH
    [J]. MOLECULAR PHYSICS, 1995, 85 (06) : 1179 - 1192
  • [6] CYANOGEN AZIDE - IONIZATION-POTENTIALS AND AB-INITIO SCF-MO CALCULATION
    BAK, B
    JANSEN, P
    STAFAST, H
    [J]. CHEMICAL PHYSICS LETTERS, 1975, 35 (02) : 247 - 250
  • [7] AB-INITIO ELECTRONIC-STRUCTURE CALCULATION OF THE REDOX POTENTIALS OF BACTERIOCHLOROPHYLL AND BACTERIOPHEOPHYTIN IN SOLUTION
    ZHANG, LY
    FRIESNER, RA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (44): : 16479 - 16482
  • [8] AB-INITIO CALCULATION OF BONDING IN NICKEL TETRACARBONYL
    HILLIER, IH
    SAUNDERS, VR
    [J]. JOURNAL OF THE CHEMICAL SOCIETY D-CHEMICAL COMMUNICATIONS, 1971, (12): : 642 - &
  • [9] AB-INITIO CALCULATION OF FORCE FIELD OF ETHYLENE
    PULAY, P
    MEYER, W
    [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1971, 40 (01) : 59 - &
  • [10] AB-INITIO CORRELATION CALCULATION FOR METALLIC LITHIUM
    HEILINGBRUNNER, A
    STOLLHOFF, G
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (09): : 6799 - 6809