Use of ionization potentials, electron affinities, and singlet-triplet excitation energies for the estimation of reaction barriers

被引：0

作者：

机构：

来源：

| 1600年 / 113期

关键词：

D O I：

暂无

中图分类号：

学科分类号：

摘要：

引用

共 50 条

[21] Relationship between singlet-triplet excitation energies and the Kohn-Sham orbitals obtained with potentials that exhibit a wrong asymptotic behavior
Vázquez-Mayagoitia, A
Vargas, R
Nichols, JA
Fuentealba, P
Garza, J
CHEMICAL PHYSICS LETTERS, 2006, 419 (1-3) : 207 - 212
[22] Singlet-triplet excitation of saturated hydrocarbons by low-energy electron impact
Brongersma, H. H.
Oosterhoff, L. J.
CHEMICAL PHYSICS LETTERS, 1969, 3 (06) : 437 - 440
[23] EXCITATION OF HYDROGEN MOLECULE BY ELECTRON IMPACT .3. SINGLET-TRIPLET EXCITATIONS
KHARE, SP
PHYSICAL REVIEW, 1967, 157 (01): : 107 - &
[24] Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers
Beste, Ariana
Vazquez-Mayagoitia, Alvaro
Ortiz, J. V.
JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (07):
[25] Singlet-triplet excitation energies of naphthyl cations: High level composite method calculations suggest a singlet ground state
Rayne, Sierra
Forest, Kaya
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 983 : 69 - 75
[26] High resolution singlet-triplet excitation spectra by low energy electron impact spectroscopy
Brongersma, H. H.
Costerhoff, L. J.
CHEMICAL PHYSICS LETTERS, 1967, 1 (05) : 169 - 172
[27] Theoretical determination of the singlet → singlet and singlet → triplet electronic spectra, lowest ionization potentials, and electron affinity of cyclooctatetraene
Frutos, LM
Castaño, O
Merchán, M
JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (28): : 5472 - 5478
[28] APPLICATION OF INDEPENDENT ELECTRON PAIR APPROACH TO CALCULATION OF EXCITATION-ENERGIES, IONIZATION-POTENTIALS, AND ELECTRON AFFINITIES OF FIRST ROW ATOMS
STAEMMLER, V
JUNGEN, M
THEORETICA CHIMICA ACTA, 1975, 38 (04): : 303 - 309
[29] Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps
Brueckner, Charlotte
Engels, Bernd
CHEMICAL PHYSICS, 2017, 482 : 319 - 338
[30] ELECTRON-AFFINITIES AND SINGLET-TRIPLET (DOUBLE-QUARTET) SPLITTINGS OF SMALL UNSATURATED SILICON HYDRIDE SYSTEMS
KALCHER, J
SAX, AF
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 119 (01): : 41 - 46

← 1 2 3 4 5 →