DYNAMIC BASIS-SETS FOR ALGEBRAIC VARIATIONAL CALCULATIONS IN QUANTUM-MECHANICAL SCATTERING-THEORY

被引:56
|
作者
SUN, Y
KOURI, DJ
TRUHLAR, DG
SCHWENKE, DW
机构
[1] UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
[2] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA
[3] UNIV HOUSTON, DEPT PHYS, HOUSTON, TX 77204 USA
[4] NASA, AMES RES CTR, MOFFETT FIELD, CA 94035 USA
来源
PHYSICAL REVIEW A | 1990年 / 41卷 / 09期
关键词
D O I
10.1103/PhysRevA.41.4857
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We propose new basis sets for linear algebraic variational calculations of transition amplitudes for quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessingers stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained even for basis sets with the majority of the members independent of energy. © 1990 The American Physical Society.
引用
收藏
页码:4857 / 4862
页数:6
相关论文
共 50 条
  • [31] Hydrogen atoms in strong laser fields: Quantum-mechanical calculations of ionization and scattering
    Kull, HJ
    Dimou, L
    Sanz, JL
    LASER PHYSICS, 1999, 9 (01) : 48 - 57
  • [32] THE S-MATRIX VERSION OF THE HULTHEN-KOHN VARIATIONAL PRINCIPLE FOR QUANTUM SCATTERING - COMPARISON BETWEEN CONVENTIONAL AND FINITE-ELEMENT BASIS-SETS
    JAQUET, R
    SCHNUPF, U
    CHEMICAL PHYSICS, 1992, 165 (2-3) : 287 - 295
  • [33] QUANTUM-MECHANICAL VARIATIONAL THEORY OF BIMOLECULAR GAS-PHASE REACTION RATES
    SNIDER, NS
    JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (09) : 4075 - &
  • [34] RESONANCE STATE APPROACH TO QUANTUM-MECHANICAL VARIATIONAL TRANSITION-STATE THEORY
    TRUHLAR, DG
    GARRETT, BC
    JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (16) : 6515 - 6518
  • [35] Surface enhanced Raman scattering and quantum-mechanical calculations on self-assembling oligopeptides
    Di Foggia, Michele
    Ottani, Stefano
    Torreggiani, Armida
    Zamuner, Annj
    Dettin, Monica
    Sanchez-Cortes, Santiago
    Cesini, Daniele
    Tinti, Anna
    JOURNAL OF RAMAN SPECTROSCOPY, 2018, 49 (06) : 982 - 996
  • [36] COMPARISON OF VARIATIONAL RRKM THEORY WITH QUANTUM SCATTERING-THEORY FOR THE NE+H-2(+)-]NEH++H REACTION
    KRESS, JD
    KLIPPENSTEIN, SJ
    CHEMICAL PHYSICS LETTERS, 1992, 195 (5-6) : 513 - 517
  • [37] A SIMPLE-MODEL FOR CHAOTIC SCATTERING .2. QUANTUM-MECHANICAL THEORY
    BLUMEL, R
    SMILANSKY, U
    PHYSICA D, 1989, 36 (1-2): : 111 - 136
  • [38] Appropriate SCF basis sets for orbital studies of galaxies and a 'quantum-mechanical' method to compute them
    Kalapotharakos, Constantinos
    Efthymiopoulos, Christos
    Voglis, Nikos
    MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2008, 383 (03) : 971 - 988
  • [39] Covariant quantum-mechanical scattering via Stueckelberg-Horwitz-Piron theory
    Momeni, Davood
    INTERNATIONAL JOURNAL OF MODERN PHYSICS D, 2020, 29 (01):
  • [40] EFFECTS OF ISOLATED IMPURITIES ON ATOM SCATTERING FROM CRYSTALLINE SURFACES - EXACT QUANTUM-MECHANICAL CALCULATIONS
    GERBER, RB
    YINNON, AT
    KOSLOFF, R
    CHEMICAL PHYSICS LETTERS, 1984, 105 (05) : 523 - 526