MOLECULAR-ORBITAL CALCULATIONS OF THE LIFETIMES OF THE VIBRATIONAL-MODES OF CO ON CU(100)

被引：123

作者：

HEADGORDON, M

TULLY, JC

机构：

来源：

PHYSICAL REVIEW B | 1992年 / 46卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.46.1853

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A nonempirical molecular-orbital theory of the relaxation of excited vibrations at metal surfaces by energy transfer to conduction electrons is described. With use of ab initio calculations on cluster models of the adsorbate-surface system, the lifetimes of all four local modes of CO on Cu(100) are obtained. The calculated lifetimes are in qualitative agreement with experiment, and can be understood in terms of simple orbital interpretations of the nonadiabatic vibrational relaxation mechanisms.

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页码：1853 / 1856

页数：4

相关论文

共 20 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2] A PROPOSAL FOR THE PROPER USE OF PSEUDOPOTENTIALS IN MOLECULAR-ORBITAL CLUSTER MODEL STUDIES OF CHEMISORPTION [J].

BAGUS, PS ;

BAUSCHLICHER, CW ;

NELIN, CJ ;

LASKOWSKI, BC ;

SEEL, M .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3594-3602

[3] ULTRAFAST INFRARED RESPONSE OF ADSORBATES ON METAL-SURFACES - VIBRATIONAL LIFETIME OF CO/PT(111) [J].

BECKERLE, JD ;

CASASSA, MP ;

CAVANAGH, RR ;

HEILWEIL, EJ ;

STEPHENSON, JC .

PHYSICAL REVIEW LETTERS, 1990, 64 (17) :2090-2093

[4] SUBPICOSECOND TRANSIENT INFRARED-SPECTROSCOPY OF ADSORBATES - VIBRATIONAL DYNAMICS OF CO/PT(111) [J].

BECKERLE, JD ;

CAVANAGH, RR ;

CASASSA, MP ;

HEILWEIL, EJ ;

STEPHENSON, JC .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (07) :5403-5418

[5] NON-ADIABATIC PROCESSES IN ADSORPTION-DESORPTION PHENOMENA [J].

BRIVIO, GP ;

GRIMLEY, TB .

SURFACE SCIENCE, 1979, 89 (1-3) :226-237

[6] LIFETIME OF AN ADSORBATE-SUBSTRATE VIBRATION - H ON SI(111) [J].

GUYOTSIONNEST, P ;

DUMAS, P ;

CHABAL, YJ ;

HIGASHI, GS .

PHYSICAL REVIEW LETTERS, 1990, 64 (18) :2156-2159

[7] MOLECULAR VIBRATIONAL-ENERGY RELAXATION AT A METAL-SURFACE - METHYL THIOLATE ON AG(111) [J].

HARRIS, AL ;

ROTHBERG, L ;

DUBOIS, LH ;

LEVINOS, NJ ;

DHAR, L .

PHYSICAL REVIEW LETTERS, 1990, 64 (17) :2086-2089

[8] VIBRATIONAL-RELAXATION ON METAL-SURFACES - MOLECULAR-ORBITAL THEORY AND APPLICATION TO CO/CU(100) [J].

HEAD-GORDON, M ;

TULLY, JC .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (05) :3939-3949

[9] ELECTRON-HOLE PAIR DAMPING OF THE MOTION OF ADSORBATES - CHARGE-TRANSFER AND POTENTIAL SCATTERING [J].

HELLSING, B .

SURFACE SCIENCE, 1985, 152 (APR) :826-837

[10] SIZE DEPENDENCE OF SURFACE CLUSTER-MODELS - CO ADSORBED ON CU(100) [J].

HERMANN, K ;

BAGUS, PS ;

NELIN, CJ .

PHYSICAL REVIEW B, 1987, 35 (18) :9467-9473