CALCULATION OF THE INTERACTION ENERGIES FOR THE ZNHG AND ZNCD SYSTEM

被引：12

作者：

CZUCHAJ, E

REBENTROST, F

STOLL, H

PREUSS, H

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70569 STUTTGART 80,GERMANY

[2] UNIV GDANSK,INST THEORET PHYS & ASTROPHYS,PL-80952 GDANSK,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 212卷 / 05期

关键词：

D O I：

10.1016/0009-2614(93)87241-T

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：

Semi-empirical l-dependent pseudopotentials have been used in the MRCI(SD) calculation of the adiabatic potentials and dipole transition moments for the ZnHg and ZnCd pairs. Only the valence electrons of the system are treated explicitly. The atomic cores are simulated by the energy-adjusted pseudopotentials. The spin-orbit coupling has not been considered.

引用

收藏

页码：534 / 542

页数：9

相关论文

共 21 条

[1] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[2]

CZUCHAJ E, 1992, CHEM PHYS LETT, V197, P187, DOI 10.1016/0009-2614(92)86045-J

[3] PSEUDOPOTENTIAL SCF CI CALCULATIONS FOR THE POTENTIAL ENERGIES OF THE MGHE, CDHE, HGHE AND MGNE, CDNE, HGNE SYSTEMS [J].

CZUCHAJ, E ;

STOLL, H ;

PREUSS, H .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1987, 20 (07) :1487-1507

[4] PSEUDOPOTENTIAL CALCULATION OF THE ADIABATIC POTENTIALS AND OSCILLATOR-STRENGTHS OF CADMIUM RARE-GAS PAIRS [J].

CZUCHAJ, E ;

SIENKIEWICZ, J .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1984, 17 (11) :2251-2267

[5] ZNHG EXCIMER - OPTICAL AND KINETIC-PROPERTIES [J].

EDEN, JG .

OPTICS COMMUNICATIONS, 1978, 25 (02) :201-205

[6] AN APPROXIMATION TO FROZEN NATURAL ORBITALS THROUGH THE USE OF THE HARTREE-FOCK EXCHANGE POTENTIAL [J].

FELLER, D ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) :3977-3979

[7] KINETICS OF OPTICALLY PUMPED ZNHG [J].

FOURNIER, GR .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (03) :1548-1555

[8] LASER-INDUCED FLUORESCENCE FROM THE E1 AND F1 STATES OF THE HGZN EXCIMER [J].

HEGAZI, E ;

SUPRONOWICZ, J ;

CHAMBAUD, G ;

ATKINSON, JB ;

BAYLIS, WE ;

KRAUSE, L .

PHYSICAL REVIEW A, 1989, 40 (11) :6293-6299

[9] LASER-INDUCED FLUORESCENCE FROM THE F0- STATE OF THE HGZN EXCIMER [J].

HEGAZI, E ;

SUPRONOWICZ, J ;

ATKINSON, JB ;

KRAUSE, L .

PHYSICAL REVIEW A, 1990, 42 (05) :2745-2750

[10] LASER-INDUCED FLUORESCENCE-SPECTRA OF THE HGZN EXCIMER - TRANSITIONS INVOLVING THE E0-, A1, A0-, AND B0- STATES [J].

HEGAZI, E ;

SUPRONOWICZ, J ;

ATKINSON, JB ;

KRAUSE, L .

PHYSICAL REVIEW A, 1990, 42 (05) :2734-2740