ABINITIO STUDIES ON SINGLET-TRIPLET SPLITTING OF METHYLENE (CH2)

被引：71
|
作者：
HARDING, LB [1 ]
GODDARD, WA [1 ]
机构：
[1] CALTECH, ARTHUR AMOS NOYES LAB CHEM PHYS, PASADENA, CA 91125 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 1977年 / 67卷 / 04期
关键词：
D O I：
10.1063/1.435043
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：1777 / 1779
页数：3
相关论文
共 50 条
  • [41] DETERMINATION OF THE SINGLET-TRIPLET SPLITTING OF DIRADICALS BY OXYGEN-TRAPPING
    ROTH, WR
    RUHKAMP, J
    LENNARTZ, HW
    CHEMISCHE BERICHTE-RECUEIL, 1991, 124 (09): : 2047 - 2051
  • [42] Vibronic coupling and singlet-triplet splitting in aromatic dinegative ions
    Nordio, P. L.
    Rossi, M.
    Giacometti, G.
    CHEMICAL PHYSICS LETTERS, 1967, 1 (03) : 101 - 104
  • [43] Stability, Singlet-Triplet Splitting, and Structure of Didehydrogenated Quinolines and Isoquinolines
    Pangamte, Henry N.
    Lyngdoh, Richard H. Duncan
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (07): : 2710 - 2726
  • [44] Singlet-triplet splitting of positronium in light-front QED
    Jones, BD
    HIGH-ENERGY PHYSICS AND COSMOLOGY: CELECBRATING THE IMPACT OF 25 YEARS OF CORAL GABLES CONFERENCES, 1997, : 201 - 207
  • [45] Singlet-triplet splitting in methylene: An accurate description of dynamic and nondynamic correlation by reduced multireference coupled cluster method
    Li, XZ
    Paldus, J
    COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1998, 63 (09) : 1381 - 1393
  • [46] AN ABINITIO DETERMINATION OF THE POTENTIAL-ENERGY SURFACES AND ROTATION VIBRATION ENERGY-LEVELS OF METHYLENE IN THE LOWEST TRIPLET AND SINGLET-STATES AND THE SINGLET TRIPLET SPLITTING
    COMEAU, DC
    SHAVITT, I
    JENSEN, P
    BUNKER, PR
    JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (11): : 6491 - 6500
  • [47] ABINITIO DIRECT CALCULATION OF THE SINGLET-TRIPLET SEPARATION IN CUPRIC ACETATE HYDRATE DIMER
    DELOTH, P
    CASSOUX, P
    DAUDEY, JP
    MALRIEU, JP
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (14) : 4007 - 4016
  • [48] Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks
    Blaskovits, J. Terence
    Fumanal, Maria
    Vela, Sergi
    Cho, Yuri
    Corminboeuf, Clemence
    CHEMICAL COMMUNICATIONS, 2022, 58 (09) : 1338 - 1341
  • [49] ABINITIO MCSCF AND CI CALCULATIONS OF THE SINGLET-TRIPLET ENERGY DIFFERENCES IN OXYALLYL AND IN DIMETHYLOXYALLYL
    COOLIDGE, MB
    YAMASHITA, K
    MOROKUMA, K
    BORDEN, WT
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (05) : 1751 - 1754
  • [50] ARYLNITRENIUM AND ALKYLNITRENIUM IONS - SINGLET-TRIPLET GAPS VIA ABINITIO AND SEMIEMPIRICAL METHODS
    FALVEY, DE
    CRAMER, CJ
    TETRAHEDRON LETTERS, 1992, 33 (13) : 1705 - 1708
12345