On the calculation of molecular field splitting in S 2p photoelectron spectra

被引：30

作者：

Borve, KJ

机构：

[1] Department of Chemistry, University of Bergen

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 262卷 / 06期

关键词：

D O I：

10.1016/S0009-2614(96)01141-4

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：

The quantum chemical description of molecular-field-induced splitting in the S 2p(3/2) core level in H2S is examined with respect to atomic basis sets and inclusion of electron correlation. The results allow a computational procedure to be formulated, which, when applied to H2S, SO2, OCS and CS2, gives excellent agreement with experiment.

引用

收藏

页码：801 / 806

页数：6

相关论文

共 26 条

[1] VALENCE AND CORE ELECTRON ENERGIES IN ALKYL CADMIUM COMPOUNDS FROM ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA - ELECTRIC-FIELD GRADIENTS IN GAS-PHASE CD COMPOUNDS [J].

BANCROFT, GM ;

CREBER, DK ;

BASCH, H .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (11) :4891-4897

[2] HIGH-RESOLUTION HEI AND HEII PHOTOELECTRON-SPECTRA OF THE ZN 3D AND CD 4D ORBITALS IN THE ZINC AND CADMIUM DIHALIDES - LIGAND-FIELD SPLITTINGS AND INTENSITY VARIATIONS [J].

BANCROFT, GM ;

BRISTOW, DJ ;

TSE, JS .

CHEMICAL PHYSICS, 1983, 75 (02) :277-296

[3] HIGH-RESOLUTION HE-I AND HE-II PHOTOELECTRON-SPECTRA OF THE INDIUM TRIHALIDES - STRUCTURE OF INI3 FROM IN-4D LIGAND-FIELD SPLITTINGS AND MS-X-ALPHA CALCULATIONS [J].

BICE, JAE ;

BANCROFT, GM ;

COATSWORTH, LL .

INORGANIC CHEMISTRY, 1986, 25 (13) :2181-2184

[4] BROKEN ORBITAL-SYMMETRY AND THE DESCRIPTION OF HOLE STATES IN THE TETRAHEDRAL[CRO4] ANION .1. INTRODUCTORY CONSIDERATIONS AND CALCULATIONS ON OXYGEN 1S HOLE STATES [J].

BROER, R ;

NIEUWPOORT, WC .

CHEMICAL PHYSICS, 1981, 54 (03) :291-303

[5] H2S PHOTOABSORPTION AND PHOTOIONIZATION CROSS-SECTIONS BY STIELTJES IMAGING [J].

CACELLI, I ;

CARRAVETTA, V ;

MOCCIA, R .

CHEMICAL PHYSICS, 1988, 120 (01) :51-64

[6]

CALLOMON JH, 1976, LANDOLTBORNSTEIN NUM, V7

[7] VIBRONIC AND ELECTRONIC STATES OF DOUBLY CHARGED H2S STUDIED BY AUGER AND CHARGE-TRANSFER SPECTROSCOPY AND BY ABINITIO CALCULATIONS [J].

CESAR, A ;

AGREN, H ;

DEBRITO, AN ;

SVENSSON, S ;

KARLSSON, L ;

KEANE, MP ;

WANNBERG, B ;

BALTZER, P ;

FOURNIER, PG ;

FOURNIER, J .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (02) :918-931

[8] A MODIFIED COUPLED PAIR FUNCTIONAL-APPROACH [J].

CHONG, DP ;

LANGHOFF, SR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5606-5610

[9] SULFUR 2P IONIZATION ENERGIES OF H2S, OCS, SO2, AND CS2 [J].

COVILLE, M ;

THOMAS, TD .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1995, 71 (01) :21-23

[10] CHEMICAL-DEPENDENCE OF CORE-LEVEL LINEWIDTHS AND LIGAND-FIELD SPLITTINGS - HIGH-RESOLUTION CORE-LEVEL PHOTOELECTRON-SPECTRA OF I-4D LEVELS [J].

CUTLER, JN ;

BANCROFT, GM ;

SUTHERLAND, DG ;

TAN, KH .

PHYSICAL REVIEW LETTERS, 1991, 67 (12) :1531-1534