Computational study of the spectroscopic constants of the ground state of the As-2 molecule

被引：12
|
作者：
Mochizuki, Y [1 ]
Tanaka, K [1 ]
机构：
[1] UNIV ELECTROCOMMUN,DIV NAT SCI,CHOFU,TOKYO 182,JAPAN
来源：
CHEMICAL PHYSICS LETTERS | 1997年 / 274卷 / 1-3期
关键词：
D O I：
10.1016/S0009-2614(97)00655-6
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Spectroscopic constants of the ground state of the As, molecule have been evaluated using a series of complete active space self-consistent-field and second-order configuration interaction calculations with all-electron basis jets. Angular correlation is found to contribute significantly to the dissociation energy. The calculation with a set of [8s6p3d2flg] basis functions gives 3.58 eV for the dissociation energy. in contrast to the experimental value of 3.99 eV. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：264 / 268
页数：5
相关论文
共 50 条
  • [21] Theoretical spectroscopic constants of the GaN molecule
    Yuji Mochizuki
    Kiyoshi Tanaka
    Theoretical Chemistry Accounts, 1999, 101 : 292 - 296
  • [22] THE VIBRATIONAL GROUND-STATE ROTATIONAL SPECTROSCOPIC CONSTANTS AND STRUCTURE OF THE HCN DIMER
    BUXTON, LW
    CAMPBELL, EJ
    FLYGARE, WH
    CHEMICAL PHYSICS, 1981, 56 (03) : 399 - 406
  • [23] Potential energy curves and calculations of spectroscopic constants for the ground state of AlC and AlN
    X. Liu
    Y. Yang
    X. Wang
    Y. Wang
    M. Jiang
    C. Shi
    Journal of Structural Chemistry, 2013, 54 : 250 - 254
  • [24] THE VIBRATIONAL GROUND-STATE ROTATIONAL SPECTROSCOPIC CONSTANTS AND STRUCTURE OF THE HCN DIMER
    BUXTON, LW
    CAMPBELL, EJ
    FLYGARE, WH
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1981, 26 (03): : 360 - 360
  • [25] Potential energy curves and calculations of spectroscopic constants for the ground state of AlC and AlN
    Liu, X.
    Yang, Y.
    Wang, X.
    Wang, Y.
    Jiang, M.
    Shi, C.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2013, 54 (01) : 250 - 254
  • [26] A COUPLED CLUSTER STUDY OF AS-2
    SCUSERIA, GE
    JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (11): : 6722 - 6727
  • [27] STUDY OF THE ELECTRONIC GROUND STATE OF THE AMMONIA MOLECULE
    KAPLAN, H
    JOURNAL OF CHEMICAL PHYSICS, 1957, 26 (06): : 1704 - 1713
  • [28] Computational and vibrational spectroscopy study of the microclusters of C2 symmetry urea molecule in the 1A electronic ground state
    Spoliti, M
    Perrone, G
    Bencivenni, L
    Pieretti, A
    Grandi, A
    Ramondo, F
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 756 (1-3): : 113 - 126
  • [29] GROUND STATE OF THE C2 MOLECULE
    BALLIK, EA
    RAMSAY, DA
    JOURNAL OF CHEMICAL PHYSICS, 1959, 31 (04): : 1128 - 1128
  • [30] The ground state of the Se-2 molecule
    Bhatnagar, SS
    Lessheim, H
    Khanna, ML
    NATURE, 1937, 140 : 152 - 152
12345