An ab initio study of the potential energy surface of NH3-CO

被引：5

作者：

Toczylowski, RR ^{[1
]}

Johnson, RC ^{[1
]}

Cybulski, SM ^{[1
]}

机构：

[1] Miami Univ, Dept Chem & Biochem, Oxford, OH 45056 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 591卷

基金：

美国国家卫生研究院;

关键词：

ab initio; potential energy surface; intermolecular interactions; ammonia; carbon monoxide;

D O I：

10.1016/S0166-1280(02)00212-9

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：

Fourth-order Moller-Plesset perturbation theory (MP4) and perturbation theory of intermolecular forces were employed to investigate the potential energy surface of the NH3-CO complex. Most calculations were performed using a relatively large, well-tempered basis set, though for a few selected structures an augmented basis set with bond functions was used. The global minimum of - 1489 muE(h) was found for a bent hydrogen-bonded configuration at the intermolecular distance of 4.3 Angstrom. The minimum energy area was discovered to be very wide and flat making the complex extremely flexible. A model potential function for the complex was developed. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：77 / 90

页数：14

共 50 条

[1] Rotational study of the NH3-CO complex: Millimeter-wave measurements and ab initio calculations
Surin, L. A.
Potapov, A.
Dolgov, A. A.
Tarabukin, I. V.
Panfilov, V. A.
Schlemmer, S.
Kalugina, Y. N.
Faure, A.
van der Avoird, A.
JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (11):
[2] Ab initio study of the intermolecular potential surface of He-NH3
Li, ZR
Chou, A
Tao, FM
CHEMICAL PHYSICS LETTERS, 1999, 313 (1-2) : 313 - 320
[3] Ab initio determination of the CN-NH3 capture potential energy surface
Faure, A
Rist, C
Valiron, P
CHEMICAL PHYSICS, 1999, 241 (01) : 29 - 42
[4] An ab initio study of the potential energy surface and spectrum of Ar-CO
Toczylowski, RR
Cybulski, SM
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (10): : 4604 - 4612
[5] An ab initio potential energy surface for Ne-CO
McBane, GC
Cybulski, SM
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (24): : 11734 - 11741
[6] Ab initio MO study of potential energy surface of NH2 with CN reaction
Du, B
Zhang, WC
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (08) : 1827 - 1843
[7] Ab initio potential energy surfaces for NH(3Σ-)-NH(3Σ-) with analytical long range
Janssen, Liesbeth M. C.
Groenenboom, Gerrit C.
van der Avoird, Ad
Zuchowski, Piotr S.
Podeszwa, Rafal
JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (22):
[8] A new ab initio potential energy surface for the NH-He complex
Ramachandran, R.
Klos, J.
Lique, F.
JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (08):
[9] Ab initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction
Monge-Palacios, M.
Rangel, C.
Espinosa-Garcia, J.
JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (08):
[10] An ab initio and diffusion Monte Carlo study of the potential energy surface of the CO dimer
Meredith, AW
Stone, AJ
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (02): : 434 - 445

← 1 2 3 4 5 →