CALCULATIONS OF IONIZATION AND EXCITATION-ENERGIES FOR SIH3X(X=F,CL,BR AND I) USING THE DISCRETE VARIATIONAL X-ALPHA METHOD

被引：5

作者：

ADACHI, H

机构：

[1] Department of Nuclear Engineering, Faculty of Engineering, Osaka University, Suita, Osaka

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 1979年 / 16卷 / 04期

关键词：

D O I：

10.1016/0368-2048(79)80024-9

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The electronic structure of silyl halide SiH3 X molecules are investigated using the discrete variational Xα method based on the Hartree-Fock-Slater model. Theoretical ionization and excitation energies are in very good agreement with the experimental results of UPS and UV spectra. The effects of Si 3d orbitals are found to be significant on the bondings and orbital energies. © 1974.

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页码：277 / 284

页数：8

相关论文

共 10 条

[1] DIRAC-SLATER MODEL CALCULATIONS OF IONIZATION ENERGIES FOR CESIUM-HALIDE MOLECULES [J].

ADACHI, H ;

ROSEN, A ;

ELLIS, DE .

MOLECULAR PHYSICS, 1977, 33 (01) :199-205

[2] EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4 [J].

AVERILL, FW ;

ELLIS, DE .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6412-6418

[3]

BELL S, 1967, T FARADAY SOC, V62, P3005

[4]

BREEZE A, 1971, CHEM COMMUN, P445

[5] PHOTO-ELECTRON SPECTRA OF MONO AND DIHALO SILANES AND GERMANES [J].

CRADOCK, S ;

WHITEFORD, RA .

TRANSACTIONS OF THE FARADAY SOCIETY, 1971, 67 (588) :3425-+

[6]

CRADOCK S, 1971, CHEM COMMUN, P57

[7] APPROXIMATE SELF-CONSISTENT-FIELD HARTREE-FOCK-SLATER CALCULATIONS OF IONIZATION ENERGIES FOR NI(CO)4 [J].

KIM, BI ;

ADACHI, H ;

IMOTO, S .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1977, 11 (04) :349-354

[8] INFRARED SPECTRA AND MOLECULAR STRUCTURES OF SIH3F, SIH3CL, AND SIH3BR [J].

NEWMAN, C ;

OLOANE, JK ;

POLO, SR ;

WILSON, MK .

JOURNAL OF CHEMICAL PHYSICS, 1956, 25 (05) :855-859

[9] CALCULATIONS OF MOLECULAR IONIZATION ENERGIES USING A SELF-CONSISTENT CHARGE HARTREE-FOCK-SLATER METHOD [J].

ROSEN, A ;

ELLIS, DE ;

ADACHI, H ;

AVERILL, FW .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (09) :3629-3634

[10]

SLATER JC, 1974, QUANTUM THEORY MOL S, V4, P12