The excited states and vibrational frequencies of BLi2e(e=0,+1,-1) clusters

被引：0

作者：

Zhang, HB ^{[1
]}

Tian, AM ^{[1
]}

Yan, GS ^{[1
]}

机构：

[1] Sichuan Univ, Dept Chem, Chengdu 610064, Peoples R China

来源：

CHINESE CHEMICAL LETTERS | 1995年 / 6卷 / 04期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In the present work, 16 states for BLi2, BLi2+ and BLi2- are found first. Their geometrical structures are determined by energy gradient method, using a double-zeta plus polarization(DZP) basis seta and a diffuse(s, p) basis wt having exponents of 0.0315 is added to them B atom. The correlation energy obtained for each state is considered with the configuration interaction(CM) technique. The normal vibrational frequencies are performed using numerical method.. The states (3)Pi (z), (1)Delta (z,) B-1(1) and B-1(2) for BLi2+ are transition states. The state (1)Delta (z) for BLi2- is unstable. Other states-are stable.

引用

页码：357 / 360

页数：4

共 50 条

[31] The υ=0 → 1 vibrational cross-section for e-H2 scattering:: An unresolved problem with wide implications
White, R. D.
Robson, R. E.
Morrison, Michael. A.
Li, B.
Ness, K. F.
FIRST INTERNATIONAL WORKSHOP ON NONEQUILIBRIUM PROCESSES IN PLASMA PHYSICS AND STUDIES OF ENVIRONMENT, 2007, 71
[32] VIBRATIONAL DYNAMICS OF ANILINE (N2)1 CLUSTERS IN THEIR 1ST EXCITED SINGLET-STATE
HINEMAN, MF
KIM, SK
BERNSTEIN, ER
KELLEY, DF
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (07): : 4904 - 4910
[33] THE E3-SIGMA--A3-PI(0,0) AND E1-SIGMA--A'1-PI(0,0), (1, 1), AND (2, 2) BANDS OF CAO - MULTISTATE DEPERTURBATION OF THE E3-SIGMA-(V=O) - C3-SIGMA+(V=1) - E1-SIGMA-(V=O) SYSTEM
BALDWIN, DP
NORMAN, JB
SOLTZ, RA
SUR, A
FIELD, RW
JOURNAL OF MOLECULAR SPECTROSCOPY, 1990, 139 (01) : 39 - 67
[34] Photoreflectance study in the E1 and E1+Δ1 transition regions of ZnTe and CdTe and in the E0 and E0+Δ0 transition regions of GaP (vol 37, pg 2047, 2004)
Molina, JR
Espinosa-Luna, R
Adachi, S
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2004, 37 (14) : 2047 - 2047
[35] Observation of doubly excited states in the N2+ 2σu-1 partial ionization cross section measured by (e, 2e) experiments
Flammini, R
Fainelli, E
Avaldi, L
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2000, 33 (08) : 1507 - 1519
[36] Isoscalar E0, E1, E2, and E3 strength in 94Mo
Button, J.
Lui, Y. -W.
Youngblood, D. H.
Chen, X.
Bonasera, G.
Shlomo, S.
PHYSICAL REVIEW C, 2016, 94 (03)
[37] RESEARCHES ON THE EQUATION (E) X+(E1+E2X)X+X+E3X2=0
OBI, C
PROCEEDINGS OF THE CAMBRIDGE PHILOSOPHICAL SOCIETY, 1954, 50 (01): : 26 - 32
[38] Vibrational frequencies of glycine(H2O)n (n=1-8) clusters
Aikens, Christine M.
Gordon, Mark S.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233
[39] Theoretical studies of 2-quinolinol: Geometries, vibrational frequencies, isomerization, tautomerism, and excited states
Pan, Yi
Lau, Kai-Chung
Al-Mogren, Muneerah Mogren
Mahjoub, Ahmed
Hochlaf, Majdi
CHEMICAL PHYSICS LETTERS, 2014, 613 : 29 - 33
[40] Bahnkorrektur auf EllipsenbahnenTeil 2 Bahnen mit Exzentrizitäten 0 < e < 1Orbit correction on elliptical orbitsPart 2 Eccentricity 0 < e < 1
Werner Eidel
Forschung im Ingenieurwesen, 2024, 88 (1)

← 1 2 3 4 5 →