NONEMPIRICAL STUDY OF LOW-LYING ELECTRON-STATES OF TIF MOLECULE BY THE METHOD OF SELF-CONSISTENT FIELD IN THE COMPLETE ACTIVE SPACE

被引：0
|
作者：
AVERYANOV, AS
KHAIT, YG
机构：
来源：
TEORETICHESKAYA I EKSPERIMENTALNAYA KHIMIYA | 1991年 / 27卷 / 04期
关键词：
D O I：
暂无
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：
The method of self-consistent field in full active space has been used to calculate 11 lowest electron stages of experimentally insufficiently studied TiF molecule in the extended bases of the Gauss functions. It is shown that 1(2)DELTA state lies above the basic X4-PHI not more than by 4000 cm-1.
引用
收藏
页码：455 / 458
页数：4
相关论文
共 50 条
  • [31] SELF-CONSISTENT THEORY OF FINITE FERMI SYSTEMS AND LOW-LYING COLLECTIVE STATES IN SPHERICAL NUCLEI .2.
    KHODEL, VA
    SAPERSTEIN, EE
    NUCLEAR PHYSICS A, 1980, 348 (2-3) : 261 - 287
  • [32] Analytical gradients of the state-average complete active space self-consistent field method with density fitting
    Delcey, Mickael G.
    Pedersen, Thomas Bondo
    Aquilante, Francesco
    Lindh, Roland
    JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (04):
  • [33] On the spectroscopy of AgCl:: A complete active space self-consistent field plus averaged coupled pair functional study
    Ramírez-Solís, A
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (03): : 1047 - 1054
  • [34] Analytical gradients and derivative couplings for dynamically weighted complete active space self-consistent field
    Glover, W. J.
    Paz, A. S. P.
    Thongyod, W.
    Punwong, C.
    JOURNAL OF CHEMICAL PHYSICS, 2019, 151 (20):
  • [35] Large-scale relativistic complete active space self-consistent field with robust convergence
    Reynolds, Ryan D.
    Yanai, Takeshi
    Shiozaki, Toru
    JOURNAL OF CHEMICAL PHYSICS, 2018, 149 (01):
  • [36] Low-lying excited states of 24O investigated by a self-consistent microscopic description of proton inelastic scattering
    Mizuyama, Kazuhito
    Ogata, Kazuyuki
    PHYSICAL REVIEW C, 2014, 89 (03):
  • [37] An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
    Hohenstein, Edward G.
    Luehr, Nathan
    Ufimtsev, Ivan S.
    Martinez, Todd J.
    JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (22):
  • [38] Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman and complete active space self-consistent field calculation study
    Ouyang, Bing
    Xue, Jia-Dan
    Zheng, Xuming
    Fang, Wei-Hai
    JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (19):
  • [39] A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CCl
    Li, YM
    Francisco, JS
    JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (05): : 2192 - 2196
  • [40] A new efficient approach to the direct restricted active space self-consistent field method
    Klene, M
    Robb, MA
    Blancafort, L
    Frisch, MJ
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (02): : 713 - 728
12345