LOCALIZED ORBITAL SCF AND CI STUDIES OF GROUND ELECTRONIC STATES

被引：26
|
作者：
WILHITE, DL [1 ]
WHITTEN, JL [1 ]
机构：
[1] SUNY, DEPT CHEM, STONY BROOK, NY 11790 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 1973年 / 58卷 / 03期
关键词：
D O I：
10.1063/1.1679350
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：
引用
收藏
页码：948 / 955
页数：8
相关论文
共 50 条
  • [1] AB INITIO SCF MO AND CI STUDIES OF ELECTRONIC STATES OF BUTADIENE
    BUENKER, RJ
    WHITTEN, JL
    JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (12): : 5381 - &
  • [2] REASSIGNMENT OF MOLECULAR-ORBITAL CONFIGURATIONS OF ELECTRONIC STATES OF SCF
    SCOTT, PR
    RICHARDS, WG
    CHEMICAL PHYSICS LETTERS, 1974, 28 (01) : 101 - 103
  • [3] SCF-CI STUDIES ON ELECTRONIC GROUND-STATE OF WATER - POTENTIAL-ENERGY HYPERSURFACE AND SPECTROSCOPIC CONSTANTS
    HENNIG, P
    KRAEMER, WP
    DIERCKSEN, GHF
    STREY, G
    THEORETICA CHIMICA ACTA, 1978, 47 (03): : 233 - 248
  • [4] NON-EMPIRICAL SCF AND CI STUDY OF GROUND AND EXCITED-STATES OF THIOFORMALDEHYDE
    BRUNA, PJ
    PEYERIMHOFF, SD
    BUENKER, RJ
    CHEMICAL PHYSICS, 1974, 3 (01) : 35 - 53
  • [5] SCF-CI MO TREATMENT OF RADICALS HAVING DEGENERATE GROUND-STATES
    KUHN, J
    CARSKY, P
    ZAHRADNIK, R
    THEORETICA CHIMICA ACTA, 1974, 33 (03): : 263 - 268
  • [6] Electronic structures of the ground and excited states of Mo(CO)(6): SAC-CI calculation and frozen orbital analysis
    Morita, H
    Nakai, H
    Hanada, H
    Nakatsuji, H
    MOLECULAR PHYSICS, 1997, 92 (03) : 523 - 534
  • [7] ELECTRONIC STATES IN ALLOTROPES OF SULFUR AND SELENIUM - LOCALIZED ORBITAL APPROACH
    ITOH, S
    NAKAO, K
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1984, 17 (19): : 3373 - 3389
  • [8] σ-SCF and HP σ-SCF: A unified approach to both ground and excited mean-field electronic states
    Ye, Hongzhou
    Welborn, Matthew
    Ricke, Nathan
    Van Voorhis, Troy
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
  • [9] SCF AND CI STUDIES OF HUND RULES FOR THE EFFECTS OF ELECTRONIC CORRELATION AND DELOCALIZATION .1.
    BROWN, RE
    COLPA, JP
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 24 (06) : 593 - 602
  • [10] CAS SCF CI CALCULATIONS ON ELECTRONIC STATES OF BR-2 AND BR-2(+)
    BALASUBRAMANIAN, K
    CHEMICAL PHYSICS, 1988, 119 (01) : 41 - 50
12345