GROUND AND EXCITED-STATES OF GROUP IVA DIATOMICS FROM LOCAL-SPIN-DENSITY CALCULATIONS - MODEL POTENTIALS FOR SI, GE, AND SN

被引:113
作者
ANDZELM, J [1 ]
RUSSO, N [1 ]
SALAHUB, DR [1 ]
机构
[1] UNIV MONTREAL,DEPT CHIM,MONTREAL H3C 3J7,QUEBEC,CANADA
关键词
D O I
10.1063/1.453441
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
引用
收藏
页码:6562 / 6572
页数:11
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[1]   MODEL HAMILTONIANS IN THE STUDY OF CHEMISORPTION AND CATALYSIS [J].
ABBATE, G ;
BARONE, V ;
LELJ, F ;
IACONIS, E ;
RUSSO, N .
SURFACE SCIENCE, 1985, 152 (APR) :690-701
[2]   MASS SPECTROMETRIC STUDY OF GASEOUS MOLECULES ABOVE AGSN, AUSN, AND CUSN ALLOYS [J].
ACKERMAN, M ;
VERHAEGEN, G ;
DROWART, J ;
STAFFORD, FE .
JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (06) :1557-&
[3]   VIBRATIONAL POTENTIALS AND STRUCTURES IN MOLECULAR AND SOLID CARBON, SILICON, GERMANIUM, AND TIN [J].
ANDERSON, AB .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (10) :4430-4436
[4]   MODEL POTENTIAL CALCULATIONS FOR 2ND-ROW TRANSITION-METAL MOLECULES WITHIN THE LOCAL-SPIN-DENSITY METHOD [J].
ANDZELM, J ;
RADZIO, E ;
SALAHUB, DR .
JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (09) :4573-4580
[5]   COMPACT BASIS-SETS FOR LCAO-LSD CALCULATIONS .1. METHOD AND BASES FOR SC TO ZN [J].
ANDZELM, J ;
RADZIO, E ;
SALAHUB, DR .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (06) :520-532
[6]   CHEMISORPTION OF CO ON PD(100) - AN LCGTO-LSD CLUSTER STUDY [J].
ANDZELM, J ;
SALAHUB, DR .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (05) :1091-1104
[7]   SINGLET-TRIPLET SPLITTINGS AS OBTAINED FROM X-ALPHA-SCATTERED WAVE METHOD - THEORETICAL-ANALYSIS [J].
BAGUS, PS ;
BENNETT, BI .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (01) :143-148
[8]   ELECTRON-STRUCTURE CALCULATIONS INCLUDING CI FOR 10 LOW-LYING STATES OF PB-2 AND SN-2 - PARTITION-FUNCTION AND DISSOCIATION-ENERGY OF SN-2 [J].
BALASUBRAMANIAN, K ;
PITZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (01) :321-327
[9]   THEORETICAL PREDICTION OF THE POTENTIAL CURVES FOR THE LOWEST-LYING STATES OF THE ISOVALENT DIATOMICS CN+, SI-2, SIC, CP+, AND SIN+ USING THE ABINITIO MRD-CL METHOD [J].
BRUNA, PJ ;
PEYERIMHOFF, SD ;
BUENKER, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10) :5437-5445
[10]   BASIS SET EFFECTS ON SPECTROSCOPIC CONSTANTS FOR C-2 AND SI-2 AND THE SYMMETRY DILEMMA IN THE X-ALPHA MODEL [J].
DUNLAP, BI ;
MEI, WN .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (08) :4997-5003