Chemical accuracy for molecule-surface interactions: Ab initio energies and entropies

被引:0
|
作者
Sauer, Joachim [1 ]
Piccini, GiovanniMaria [1 ]
机构
[1] Humboldt Univ, Inst Chem, D-10099 Berlin, Germany
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
110-COLL
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Ab initio calculation of molecular energies including parity violating interactions
    Bakasov, A
    Ha, TK
    Quack, M
    CHEMICAL EVOLUTION: PHYSICS OF THE ORIGIN AND EVOLUTION OF LIFE, 1996, : 287 - 296
  • [32] Ab initio calculation of molecular energies including parity violating interactions
    Bakasov, A
    Ha, TK
    Quack, M
    JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (17): : 7263 - 7285
  • [33] AN AB-INITIO CALCULATION OF THE VIBRONIC ENERGIES OF THE CH2+ MOLECULE
    KRAEMER, WP
    JENSEN, P
    BUNKER, PR
    CANADIAN JOURNAL OF PHYSICS, 1994, 72 (11-12) : 871 - 878
  • [34] Ab Initio Diabatic energies and dipole moments of the electronic states of RbLi molecule
    Dardouri, Riadh
    Habli, Hela
    Oujia, Brahim
    Gadea, Florent Xavier
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (24) : 2091 - 2099
  • [35] AN AB-INITIO CALCULATION OF THE ROVIBRONIC ENERGIES OF THE CH2+ MOLECULE
    JENSEN, P
    BRUMM, M
    KRAEMER, WP
    BUNKER, PR
    JOURNAL OF MOLECULAR SPECTROSCOPY, 1995, 172 (01) : 194 - 204
  • [36] The role of long-range interactions on the selectivity of gaseous molecule-surface scattering
    Rutigliano, Maria
    Pirani, Fernando
    CHEMICAL PHYSICS LETTERS, 2021, 770
  • [37] Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy
    Ganyecz, Adam
    Kallay, Mihaly
    Csontos, Jozsef
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (09) : 4193 - 4204
  • [38] Orientational effects in molecule-surface interactions: bonding directionality versus steric repulsion
    Bagus, PS
    Woll, C
    CHEMICAL PHYSICS LETTERS, 1998, 294 (06) : 599 - 604
  • [39] Can We Extract the Molecule-Molecule and Molecule-Surface Interaction Energies of Molecular Adlayer Separately Using Experimental Techniques?
    Arjariya, Richa
    Gopakumar, Thiruvancheril G.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2024, 128 (49): : 21090 - 21100
  • [40] Chemical accuracy along reaction paths: Full ab-initio calculation of the full vibrational spectrum of the fluorine molecule to wavenumber accuracy
    Ruedenberg, Klaus
    Bytautas, Laimutis
    Nagata, Takeshi
    Matsunaga, Nikita
    Gordon, Mark S.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231