Ab initio study on potential energy curves of electronic ground and excited states of 40CaH + molecule

Minori Abe; Yoshiki Moriwaki; Masahiko Hada; Masatoshi Kajita

doi:10.1016/j.cplett.2011.11.048

Ab initio study on potential energy curves of electronic ground and excited states of ⁴⁰CaH ⁺ molecule

Minori Abe^*, Yoshiki Moriwaki, Masahiko Hada, Masatoshi Kajita

^*Corresponding author for this work

Department of Physics

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

We present twelve potential energy curves for the electronic ground and low-lying excited states of ⁴⁰CaH ⁺ molecule calculated by the complete active space second-order perturbation theory (CASPT2), and determine the electronic transition dipole moments (TDM) between the electronic and vibrational ground and excited states. From this information, we discuss the most preferable electronic and vibrational states for the laser induced fluorescence (LIF) experiment in all calculated states. This Letter provides computational data for spectroscopic experiments of CaH ⁺ molecular ion.

Original language	English
Pages (from-to)	31-35
Number of pages	5
Journal	Chemical Physics Letters
Volume	521
DOIs	https://doi.org/10.1016/j.cplett.2011.11.048
State	Published - 2012/01/10

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2011.11.048

Cite this

@article{0291aaebc946468682a5489fe3435bfd,

title = "Ab initio study on potential energy curves of electronic ground and excited states of 40CaH + molecule",

abstract = "We present twelve potential energy curves for the electronic ground and low-lying excited states of 40CaH + molecule calculated by the complete active space second-order perturbation theory (CASPT2), and determine the electronic transition dipole moments (TDM) between the electronic and vibrational ground and excited states. From this information, we discuss the most preferable electronic and vibrational states for the laser induced fluorescence (LIF) experiment in all calculated states. This Letter provides computational data for spectroscopic experiments of CaH + molecular ion.",

author = "Minori Abe and Yoshiki Moriwaki and Masahiko Hada and Masatoshi Kajita",

year = "2012",

month = jan,

day = "10",

doi = "10.1016/j.cplett.2011.11.048",

language = "英語",

volume = "521",

pages = "31--35",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Ab initio study on potential energy curves of electronic ground and excited states of 40CaH + molecule

AU - Abe, Minori

AU - Moriwaki, Yoshiki

AU - Hada, Masahiko

AU - Kajita, Masatoshi

PY - 2012/1/10

Y1 - 2012/1/10

N2 - We present twelve potential energy curves for the electronic ground and low-lying excited states of 40CaH + molecule calculated by the complete active space second-order perturbation theory (CASPT2), and determine the electronic transition dipole moments (TDM) between the electronic and vibrational ground and excited states. From this information, we discuss the most preferable electronic and vibrational states for the laser induced fluorescence (LIF) experiment in all calculated states. This Letter provides computational data for spectroscopic experiments of CaH + molecular ion.

AB - We present twelve potential energy curves for the electronic ground and low-lying excited states of 40CaH + molecule calculated by the complete active space second-order perturbation theory (CASPT2), and determine the electronic transition dipole moments (TDM) between the electronic and vibrational ground and excited states. From this information, we discuss the most preferable electronic and vibrational states for the laser induced fluorescence (LIF) experiment in all calculated states. This Letter provides computational data for spectroscopic experiments of CaH + molecular ion.

UR - http://www.scopus.com/inward/record.url?scp=84855194105&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2011.11.048

DO - 10.1016/j.cplett.2011.11.048

M3 - 学術論文

AN - SCOPUS:84855194105

SN - 0009-2614

VL - 521

SP - 31

EP - 35

JO - Chemical Physics Letters

JF - Chemical Physics Letters