Electric quadrupole moments and electron affinities of atoms from H to Cl: a coupled-cluster study

被引：34

作者：

Gutsev, GL ^{[1
]}

Jena, P

Bartlett, RJ

机构：

[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

[2] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

[3] Russian Acad Sci, Inst Chem Phys, Chernogolovka 142432, Moscow Region, Russia

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 291卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(98)00616-2

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：

Electric quadrupole moments and electron affinities of ground-state atoms from H to Cl are computed at the infinite-order coupled-cluster method with the noniterative (CCSD(T)) and iterative (CCSDT) inclusion of all single, double, and triple excitations, respectively. Generally, there exists some correlation between the magnitudes of quadrupole moments and electron affinities (A) of the atoms. The highest level of our calculations delivers an accuracy in the computed A values compared to experimental data not worse than 0.03 eV. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：547 / 552

页数：6

共 31 条

[1] DIRECT MEASUREMENT OF AN ATOMIC QUADRUPOLE MOMENT
ANGEL, JRP
SANDARS, PGH
WOODGATE, GK
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (04) : 1552 - &
[2] BARTLETT RJ, 1994, REV COMP CH, V5, P65, DOI 10.1002/9780470125823.ch2
[3] NONITERATIVE 5TH-ORDER TRIPLE AND QUADRUPLE EXCITATION-ENERGY CORRECTIONS IN CORRELATED METHODS
BARTLETT, RJ
WATTS, JD
KUCHARSKI, SA
NOGA, J
[J]. CHEMICAL PHYSICS LETTERS, 1990, 165 (06) : 513 - 522
[4] BARTLETT RJ, 1995, MODERN ELECT STRUCTU, V1, P1047, DOI DOI 10.1142/9789812832115_0005
[5] MOLECULAR QUADRUPOLE MOMENTS
BUCKINGHAM, AD
[J]. QUARTERLY REVIEWS, 1959, 13 (03): : 183 - 214
[6] Near-threshold infrared photodetachment of Al-: A determination of the electron affinity of aluminium and the range of validity of the Wigner law
Calabrese, D
Covington, AM
Thompson, JS
Marawar, RW
Farley, JW
[J]. PHYSICAL REVIEW A, 1996, 54 (04): : 2797 - 2804
[7] QUADRUPOLE-MOMENTS AS MEASURES OF ELECTRON CORRELATION IN 2-ELECTRON ATOMS
CERAULO, SC
BERRY, RS
[J]. PHYSICAL REVIEW A, 1991, 44 (07): : 4145 - 4153
[8] On the binding of electrons to CS2: Possible role of quadrupole-bound states
Compton, RN
Dunning, FB
Nordlander, P
[J]. CHEMICAL PHYSICS LETTERS, 1996, 253 (1-2) : 8 - 12
[9] Electric and magnetic properties of OCS measured by molecular-beam electric-resonance spectroscopy
De Leeuw, F. H.
Dymanus, A.
[J]. CHEMICAL PHYSICS LETTERS, 1970, 7 (02) : 288 - 292
[10] Ground-state dipole-bound anions
Desfrancois, C
AbdoulCarime, H
Schermann, JP
[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 1996, 10 (12): : 1339 - 1395

← 1 2 3 4 →