THEORETICAL-STUDY FOR THE EXCITED-STATES OF MOO4-NSN(2-)(N=0APPROXIMATELY4) AND MOSE-4(2-)

被引：27

作者：

NAKATSUJI, H ^{[1
]}

SAITO, S ^{[1
]}

机构：

[1] KYOTO UNIV, GRAD SCH ENGN, DIV MOLEC ENGN, KYOTO 606, JAPAN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 03期

关键词：

D O I：

10.1063/1.459064

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：

Ground and excited states of six molybdenum complexes, MoO 4-nSn2- (n=0∼4) and MoSe4 2-, are systematically studied by symmetry adapted cluster (SAC) and SAC-CI theories. In the ground states, the ionicity of MoO4 2- is much larger than those of MoS42- and MoSe42-. The calculated electronic spectra compare well with the observed spectra. New systematic assignments of the spectra are given. Most of the peaks are assigned to the electron-transfer type transitions from ligands to the metal. Many assignments are different from the previous ones. The observed relationships in the electronic spectra of these complexes are examined and corrected. The solvation effect is argued briefly. © 1990 American Institute of Physics.

引用

页码：1865 / 1875

页数：11

共 39 条

[21] USE OF MO-95 NMR FOR IDENTIFICATION OF MOLYBDENUM (VI) CHALCOGENIDE ANIONS IN AQUEOUS-SOLUTION [J].

LUTZ, O ;

NOLLE, A ;

KRONECK, P .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1977, 32 (05) :505-506

[22]

Muller A, 1971, CHEM PHYS LETT, V9, P369, DOI 10.1016/0009-2614(71)80245-2

[23]

MULLER A, 1970, Z ANORG ALLG CHEM, V376, P125

[24] CHARGE-TRANSFER SPECTRA OF INORGANIC COMPOUNDS .7. ASSIGNMENTS OF ELECTRON-TRANSFER BANDS OF MOLYBDATES (VI), TUNGSTATES (VI) AND RHENATES (VII) OF TYPE MXY3(C3V) (X,Y=O,S,SE) [J].

MULLER, A ;

MENGE, R ;

DIEMANN, E ;

NEUMANN, F .

CHEMICAL PHYSICS LETTERS, 1972, 16 (03) :521-+

[25]

MULLER A, 1967, BERICH BUNSEN GESELL, V71, P182

[26]

MULLER A, 1969, Z NATURFORSCH PT B, VB 24, P1247

[27] K2MOO3S, PREPARATION OF A PURE MONOTHIOMOLYBDATE [J].

MULLER, A ;

DORNFELD, H ;

SCHULZE, H ;

SHARMA, RC .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1980, 468 (09) :193-196

[28] CLUSTER-EXPANSION OF THE WAVEFUNCTION - VALENCE AND RYDBERG EXCITATIONS, IONIZATIONS, AND INNER-VALENCE IONIZATIONS OF CO2 AND N2O STUDIED BY THE SAC AND SAC CI THEORIES [J].

NAKATSUJI, H .

CHEMICAL PHYSICS, 1983, 75 (03) :425-441

[29]

NAKATSUJI H, 1978, CHEM PHYS LETT, V59, P362, DOI 10.1016/0009-2614(78)89113-1

[30] CLUSTER EXPANSION OF WAVEFUNCTION - SYMMETRY-ADAPTED-CLUSTER EXPANSION, ITS VARIATIONAL DETERMINATION, AND EXTENSION OF OPEN-SHELL ORBITAL THEORY [J].

NAKATSUJI, H ;

HIRAO, K .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (05) :2053-2065

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