THEORETICAL-STUDIES OF THE M-CO BOND LENGTHS AND 1ST DISSOCIATION-ENERGIES OF THE TRANSITION-METAL HEXACARBONYLS CR(CO)(6), MO(CO)(6) AND W(CO)(6)

被引：42

作者：

EHLERS, AW ^{[1
]}

FRENKING, G ^{[1
]}

机构：

[1] PHILIPPS UNIV MARBURG, FACHBEREICH CHEM, HANS MEERWEIN STR, D-35043 MARBURG, GERMANY

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1993年 / 22期

关键词：

D O I：

10.1039/c39930001709

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Quantum mechanical ab initio calculations at the CCSD(T) level of theory using MP2 optimized geometries and effective core potentials for the metals predict M-CO bond lengths and first dissociation energies which are in excellent agreement with experimental results obtained from gas phase experiments for MO(CO)6 and W(CO)6.

引用

页码：1709 / 1711

页数：3

共 38 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].

AHLRICHS, R ;

BAR, M ;

HASER, M ;

HORN, H ;

KOLMEL, C .

CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169

[2]

ANGELICI RJ, 1968, ORGANOMET CHEM REV A, V3, P173

[3] STUDIES ON FAILURE OF FIRST BORN APPROXIMATION IN ELECTRON DIFFRACTION .V. MOLYBDENUM- AND TUNGSTEN HEXACARBONYL [J].

ARNESEN, SP ;

SEIP, HM .

ACTA CHEMICA SCANDINAVICA, 1966, 20 (10) :2711-&

[4] AN ABINITIO STUDY OF FE(CO)1, FE(CO)5, AND CR(CO)6 [J].

BARNES, LA ;

ROSI, M ;

BAUSCHLICHER, CW .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (03) :2031-2039

[5] STRUCTURE AND ENERGETICS OF CR(CO)6 AND CR(CO)5 [J].

BARNES, LA ;

LIU, BW ;

LINDH, R .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (05) :3978-3989

[6] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].

BARTLETT, RJ ;

PURVIS, GD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581

[7] NONITERATIVE 5TH-ORDER TRIPLE AND QUADRUPLE EXCITATION-ENERGY CORRECTIONS IN CORRELATED METHODS [J].

BARTLETT, RJ ;

WATTS, JD ;

KUCHARSKI, SA ;

NOGA, J .

CHEMICAL PHYSICS LETTERS, 1990, 165 (06) :513-522

[8] METAL-CARBONYL BOND STRENGTHS - APPLICATIONS OF PHOTO-ACOUSTIC CALORIMETRY [J].

BERNSTEIN, M ;

SIMON, JD ;

PETERS, KS .

CHEMICAL PHYSICS LETTERS, 1983, 100 (03) :241-244

[9] MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].

BINKLEY, JS ;

POPLE, JA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) :229-236

[10]

BOYS SF, 1979, MOL PHYS, V37, P1529

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