Interaction of nitric oxide with elements

被引：11

作者：

Erkoç, S ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 574卷

关键词：

nitric oxide; density functional theory; effective core potential;

D O I：

10.1016/S0166-1280(01)00642-X

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：

Interaction of nitric oxide with elements has been investigated by performing density functional theory calculation within the effective core potential level. The structural, electronic, and vibrational properties of A-NO trimers have been calculated in their ground state. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：127 / 132

页数：6

相关论文

共 24 条

[1] Reactions of manganese and rhenium atoms with NO.: Infrared spectra and density functional calculations of η1 and η2 addition and insertion reaction products [J].

Andrews, L ;

Zhou, MF ;

Ball, DW .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (49) :10041-10050

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3]

Bentz BG, 2000, HEAD NECK-J SCI SPEC, V22, P71, DOI 10.1002/(SICI)1097-0347(200001)22:1<71::AID-HED11>3.0.CO

[4]

2-G

[5] EFFECTIVE CORE POTENTIAL METHODS FOR THE LANTHANIDES [J].

CUNDARI, TR ;

STEVENS, WJ .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5555-5565

[6]

*GAUSS CORP, GAUSSIAN 98 REV A 7

[7]

Huber K. P., 1979, MOL SPECTRAAND MOL S, P8

[8] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[9] DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].

LEE, CT ;

YANG, WT ;

PARR, RG .

PHYSICAL REVIEW B, 1988, 37 (02) :785-789

[10] NOx removal from exhaust gas from lean burn internal combustion engines through adsorption on FAU type zeolites cation exchanged with alkali metals and alkaline earth metals [J].

Monticelli, O ;

Loenders, R ;

Jacobs, PA ;

Martens, JA .

APPLIED CATALYSIS B-ENVIRONMENTAL, 1999, 21 (03) :215-220