A THEORETICAL-STUDY OF THE POSITIVE AND DIPOSITIVE IONS OF M(NH3)N AND M(H2O)N FOR M=MG, CA, OR SR

被引：224

作者：

BAUSCHLICHER, CW

SODUPE, M

PARTRIDGE, H

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 06期

关键词：

D O I：

10.1063/1.462808

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 structure and binding energies are determined for many of the M(H2O)n+ and M(H2O)n2+ species, for n = 1-3 and M = Mg, Ca, or Sr. The trends are explained in terms of metal sp or sd-sigma-hybridization and core polarization. The M(NH3)n+ systems, with M = Mg or Sr, are also studied. For the positive ions, the low-lying excited states are also studied and compared with experiment. The calculations suggest an alternative interpretation of the SrNH3+ spectrum.

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页码：4453 / 4463

页数：11

相关论文

共 31 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].

ALMLOF, J ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077

[3]

ALMLOF J, MOL SWEDEN ELECTRONI

[4] THE BINDING-ENERGIES OF CU+-(H2O)N AND CU+-(NH3)N (N = 1-4) [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

PARTRIDGE, H .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (03) :2068-2072

[5] THEORETICAL-STUDY OF THE BONDING IN MOLECULAR TRANSITION-METAL CATIONS [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR .

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 1990, 9 (02) :149-185

[6] A DETERMINATION OF MG+-LIGAND BINDING-ENERGIES [J].

BAUSCHLICHER, CW ;

PARTRIDGE, H .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (10) :3946-3950

[7] ON THE STRUCTURE OF AL(ACETONE)2+ [J].

BAUSCHLICHER, CW ;

BOUCHARD, F ;

HEPBURN, JW ;

MCMAHON, TB ;

SURJASASMITA, I ;

ROTH, LM ;

GORD, JR ;

FREISER, BS .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1991, 109 :15-30

[8] A THEORETICAL-STUDY OF NA(H2O)N+ (N = 1-4) [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

PARTRIDGE, H ;

RICE, JE ;

KOMORNICKI, A .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (07) :5142-5148

[9]

BAUSCHLICHER CW, 1991, INT J MASS SPECTROM, V95, P3946

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

CHONG, DP ;

LANGHOFF, SR .

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

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