ABINITIO HF VERSUS SEMI-EMPIRICAL RESULTS OF CHEMISORPTION CALCULATIONS OF HYDROGEN ON GRAPHITE

被引：28

作者：

DOVESI, R

PISANI, C

ROETTI, C

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1981年 / 81卷 / 03期

关键词：

D O I：

10.1016/0009-2614(81)80450-2

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：498 / 502

页数：5

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[1] ANGONOA C, UNPUBLISHED
[2] CAUSA M, UNPUBLISHED
[3] EXACT-EXCHANGE HARTREE-FOCK CALCULATIONS FOR PERIODIC-SYSTEMS .2. RESULTS FOR GRAPHITE AND HEXAGONAL BORON-NITRIDE
DOVESI, R
PISANI, C
ROETTI, C
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 17 (03) : 517 - 529
[4] EXACT-EXCHANGE HARTREE-FOCK CALCULATIONS FOR PERIODIC SYSTEMS .3. GROUND-STATE PROPERTIES OF DIAMOND
DOVESI, R
PISANI, C
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ROETTI, C
[J]. PHYSICAL REVIEW B, 1980, 22 (12): : 5936 - 5944
[5] REGULAR PHASES OF ATOMIC-HYDROGEN CHEMISORBED ON GRAPHITE
DOVESI, R
PISANI, C
RICCA, F
ROETTI, C
[J]. SURFACE SCIENCE, 1978, 72 (01) : 140 - 156
[6] CALCULATIONS OF NICKEL BAND-STRUCTURE AND ADSORPTION ON NICKEL THIN-FILMS, USING AN EXTENSION OF THE CNDO FORMALISM
DOVESI, R
PISANI, C
ROETTI, C
[J]. SURFACE SCIENCE, 1981, 103 (2-3) : 482 - 495
[7] REGULAR CHEMISORPTION OF HYDROGEN ON GRAPHITE IN CRYSTALLINE ORBITAL NDO APPROXIMATION
DOVESI, R
PISANI, C
RICCA, F
ROETTI, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (08) : 3075 - 3084
[8] CHEMISORPTION OF PERIODIC OVERLAYERS OF ATOMIC NITROGEN ON GRAPHITE
DOVESI, R
PISANI, C
RICCA, F
ROETTI, C
[J]. SURFACE SCIENCE, 1978, 77 (03) : 409 - 415
[9] CHEMISORPTION OF PERIODIC OVERLAYERS OF ATOMIC OXYGEN ON GRAPHITE
DOVESI, R
PISANI, C
RICCA, F
ROETTI, C
[J]. SURFACE SCIENCE, 1978, 75 (02) : 316 - 326
[10] REGULAR CHEMISORPTION OF HYDROGEN ON GRAPHITE IN CO-NDO APPROXIMATION .2.
DOVESI, R
PISANI, C
RICCA, F
ROETTI, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) : 4116 - 4120