Study of molecular orbitals in momentum space

被引：0

作者：

Errea, LF

Macías, A

Méndez, L ^{[1
]}

Riera, A

Pons, B

Sevila, I

机构：

[1] Univ Autonoma Madrid, Dept Quim C9, E-28049 Madrid, Spain

[2] CSIC, Inst Estructura Mat, E-28006 Madrid, Spain

[3] Univ Bordeaux 1, CNRS, UMR 5107, CELIA, F-33405 Talence, France

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2002年 / 86卷 / 01期

关键词：

momentum representation; atomic collisions;

D O I：

10.1002/qua.1622

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：

Molecular orbitals are presented in configuration and momentum representations. We propose to minimize large oscillations present in calculated momentum wavefunctions by cancelling position factor phases. We illustrate the distortion introduced by different electron translation factors and show continuum states and dynamical wavefunctions in momentum coordinates. (C) 2002 John Wiley & Sons, Inc.

引用

页码：46 / 58

页数：13

共 50 条

[31] Electron momentum spectroscopy study of lone pair orbitals of thiols and dimethyl sulfide
Tohoku Univ, Sendai, Japan
J Phys Chem A, 4 (528-532):
[32] Electron momentum spectroscopy study of lone pair orbitals of thiols and dimethyl sulfide
Takahashi, H
Nagasaka, H
Udagawa, Y
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (04): : 528 - 532
[33] Exploring the electronic structure of 2,6-stelladione from momentum space I: the p-dominant molecular orbitals in the outer valence shell
Wang, F
Brunger, MJ
McCarthy, IE
Winkler, DA
CHEMICAL PHYSICS LETTERS, 2003, 382 (3-4) : 217 - 225
[34] CALCULATION OF MOLECULAR MOMENTUM DISTRIBUTIONS USING GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
TANNER, AC
EPSTEIN, IR
CHEMICAL PHYSICS LETTERS, 1974, 25 (01) : 143 - 148
[35] High resolution electron momentum spectroscopy of dichlorodifluoromethane: Unambiguous assignments of outer valence molecular orbitals
Shan, Xu
Chen, Xiang Jun
Zhou, Li Xia
Li, Zhong Jun
Liu, Tao
Xue, Xin Xia
Xu, Ke Zun
JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (15):
[36] DFT calculation of electron tunneling currents: Real-space (grid) molecular orbitals vs. Gaussian-type molecular orbitals
Wang, J
Stuchebrukhov, AA
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, 80 (4-5) : 591 - 597
[37] Hyperspherical harmonics as Sturmian orbitals in momentum space: a systematic approach to the few-body Coulomb problem
Aquilanti, V
Cavalli, S
Coletti, C
Di Domenico, D
Grossi, G
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2001, 20 (04) : 673 - 709
[38] Electron momentum spectroscopy of the frontier orbitals of chlorodifluoromethane
Xu, CK
Chen, XJ
Jia, CC
Zhang, XH
Yin, XF
Shan, X
Wei, Z
Xu, KZ
CHINESE PHYSICS LETTERS, 2002, 19 (12) : 1795 - 1797
[39] Valence orbitals of ethane by electron momentum spectroscopy
Pang, WN
Gao, NF
Zhang, WX
Shang, RC
Deng, JK
Chen, XJ
CHINESE PHYSICS LETTERS, 1998, 15 (05) : 341 - 342
[40] Dyson orbitals from electron momentum spectroscopy
Nicholson, RJF
McCarthy, IE
Weyrich, W
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1999, 32 (15) : 3873 - 3886

← 1 2 3 4 5 →